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Compound Detail

CHEMBL88583

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Cc1ccc2[nH]c3nc(O)nc-3cc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88583
Phase Preclinical
Structure Type MOL
InChI Key ODCKPUDNMNCWMR-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
2.39
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O
MW 213.24
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.64

Activity Summary

EC50 6 meas. best 7.7
IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 3
CHEMBL2094125
 IC50 8.0 7.9633 10.0 3
P2Y purinoceptor 12
CHEMBL2001
 EC50 7.7 7.055 20.0 2
Homo sapiens
CHEMBL372
 EC50 7.7 7.7 20.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 6.92 6.75 120.0 3
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 3 IC50 = 10.0 nM 8.0 Inhibition of hydrolysis of c-AMP phosphodiesterase in human platelets 1654430
Phosphodiesterase 3 IC50 = 10.0 nM 8.0 Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c... 1321910
Phosphodiesterase 3 IC50 = 13.0 nM 7.89 Inhibition of human platelet c-AMP phosphodiesterase PDE 3 1321911
Homo sapiens EC50 = 20.0 nM 7.7 Inhibition of adp-induced platelet aggregation in human platelet rich plasma. 1654430
P2Y purinoceptor 12 EC50 = 20.0 nM 7.7 Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati... 1321910
Oryctolagus cuniculus EC50 = 120.0 nM 6.92 Inhibition of platelet aggregation induced by collagen in rabbit platelet rich p... 1654430
Oryctolagus cuniculus EC50 = 120.0 nM 6.92 Inhibition of platelet aggregation using collagen as activating agent in rabbit ... 1321910
Oryctolagus cuniculus EC50 = 390.0 nM 6.41 Inhibition of platelet aggregation induced by ADP in rabbit platelet rich plasma 1654430
P2Y purinoceptor 12 EC50 = 390.0 nM 6.41 Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati... 1321910
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 20000.0 nM 4.7 Inhibition of cGMP hydrolysis by human platelet phosphodiesterase 1654430
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 20000.0 nM 4.7 Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (c... 1321910

Literature References

PubMed DOI Target Context # Activities
1321910 10.1021/jm00092a019 Oryctolagus cuniculus 4
1321910 10.1021/jm00092a019 Canis familiaris 3
1654430 10.1021/jm00113a033 Oryctolagus cuniculus 2
1321910 10.1021/jm00092a019 P2Y purinoceptor 12 2
1654430 10.1021/jm00113a033 Phosphodiesterase 3 1
1654430 10.1021/jm00113a033 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
1654430 10.1021/jm00113a033 Homo sapiens 1
1654430 10.1021/jm00113a033 Rattus norvegicus 1
1321910 10.1021/jm00092a019 Phosphodiesterase 3 1
1321910 10.1021/jm00092a019 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
1321910 10.1021/jm00092a019 Rattus norvegicus 1
1321911 10.1021/jm00092a020 Phosphodiesterase 3 1
1321911 10.1021/jm00092a020 Homo sapiens 1

Data from ChEMBL 36 via Core Engine