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Compound Detail

CHEMBL344615

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O=C(O)C[C@H](NC(=O)CN1CCc2ccc(-c3c[nH]cn3)cc2C1=O)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344615
Phase Preclinical
Structure Type MOL
InChI Key VFKCICZNAXZKSN-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
1.80
ALogP
5
HBA
3
HBD
128.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O4
MW 419.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 320.0 nM 6.5 in vitro inhibition of human gel-filtered platelets using ADP agonist 8917647

Literature References

PubMed DOI Target Context # Activities
8917647 10.1021/jm9604787 Homo sapiens 1

Data from ChEMBL 36 via Core Engine