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Compound Detail

CHEMBL115915

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CC(=O)Nc1ccc(/C=C/C2=NNC(=O)C(C)(C)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115915
Phase Preclinical
Structure Type MOL
InChI Key JACUULLLTGPVOH-RMKNXTFCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.56
ALogP
3
HBA
2
HBD
70.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O2
MW 285.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.6 6.0 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 250.0 nM 6.6 In vitro inhibition of collagen stimulated platelet aggregation in human thrombo... 2536438
Homo sapiens IC50 = 4000.0 nM 5.4 In vitro inhibition of ADP stimulated platelet aggregation in human thrombocyte ... 2536438

Literature References

PubMed DOI Target Context # Activities
2536438 10.1021/jm00122a011 Homo sapiens 2
2536438 10.1021/jm00122a011 Canis familiaris 1

Data from ChEMBL 36 via Core Engine