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BDBM50302568 CHEMBL566075::N-[(cis-4-{[4-(Dimethylamino)-5-methylpyrimidin-2-yl]amino}cyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide

SMILES: CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C

InChI Key: InChIKey=OOUPDYBXVFKJRL-UJKQEGAGSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50302568   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Melanin-concentrating hormone receptor


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
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n/an/a 5n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracel...

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
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n/an/a 3.10E+3n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]rauwolsine from human 5HT2B receptor

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
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n/an/a 4.80E+3n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 5HT1A

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
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n/an/a 3.20E+3n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from human adrenergic alpha1A receptor

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50302568
PNG
(CHEMBL566075 | N-[(cis-4-{[4-(Dimethylamino)-5-met...)
Show SMILES CN(C)c1nc(N[C@@H]2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)ncc1C |r,wU:10.10,7.6,(-4.66,-23.98,;-5.99,-24.76,;-7.33,-23.99,;-5.98,-26.3,;-4.65,-27.06,;-4.64,-28.61,;-3.31,-29.38,;-1.98,-28.61,;-.65,-29.38,;.68,-28.62,;.69,-27.08,;2.02,-26.31,;3.36,-27.08,;4.69,-26.32,;4.7,-24.78,;6.02,-27.09,;7.35,-26.32,;8.69,-27.09,;8.69,-28.63,;7.36,-29.4,;6.03,-28.62,;7.35,-30.94,;6.01,-31.7,;8.68,-31.72,;5.86,-30.53,;10.03,-26.32,;11.36,-27.09,;10.03,-24.78,;10.43,-27.81,;-.65,-26.31,;-1.99,-27.07,;-5.98,-29.38,;-7.32,-28.61,;-7.31,-27.07,;-8.65,-26.3,)|
Show InChI InChI=1S/C23H27F6N5O/c1-13-11-31-21(33-19(13)34(2)3)32-18-6-4-14(5-7-18)12-30-20(35)15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-11,14,18H,4-7,12H2,1-3H3,(H,30,35)(H,31,32,33)/t14-,18+
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n/an/a 310n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]MK-912 from human adrenergic alpha2A receptor

Bioorg Med Chem Lett 19: 6166-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.003
BindingDB Entry DOI: 10.7270/Q2KK9BVH
More data for this
Ligand-Target Pair