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BDBM50118225 ARL 69931MX::Adenosine triphosphate derivative::CHEMBL334966::Cangrelor

SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=PAEBIVWUMLRPSK-IDTAVKCVSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50118225   
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
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50118225
PNG
(ARL 69931MX | Adenosine triphosphate derivative | ...)
Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Department of Chemistry and Pharmacy, Emil Fischer Center, Friedrich Alexander University, Schuhstraße 19, 91052 Erlangen, Germany. Electronic address: jeremy.shonberg@fau.de.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced aggregation preincubated for 5 mins followed by...


Bioorg Med Chem 23: 3880-906 (2015)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50118225
PNG
(ARL 69931MX | Adenosine triphosphate derivative | ...)
Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
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PubMed
n/an/a 0.400n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against platelet P2Y purinoceptor 12 (P2Y12)


Citation and Details
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50118225
PNG
(ARL 69931MX | Adenosine triphosphate derivative | ...)
Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
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Article
PubMed
n/an/a 0.398n/an/an/an/an/an/a



Galecto Biotech, Sahlgrenska Science Park, Medicinaregatan 8A, S-413 46 Gothenburg, Sweden. Electronic address: FZ@Galecto.com.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation by turbidimetric method


Bioorg Med Chem Lett 26: 2739-2754 (2016)

More data for this
Ligand-Target Pair