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BDBM50251202 CHEMBL3936866

SMILES: [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1

InChI Key: InChIKey=VYDQRUVOXRXKGT-VIFPVBQESA-N

Data: 8 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 8 hits for monomerid = 50251202   
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
P2X purinoceptor 7


(Rattus norvegicus (Rat))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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PC sid
UniChem
Article
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n/an/a 6.20E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
PDB

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antibodypedia
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PC sid
UniChem
Article
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n/an/a 26n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
PDB

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PC sid
UniChem
Article
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone, midozolam or nifedipine as substrates


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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PC cid
PC sid
UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate


J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair