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Compound Detail

CHEMBL141189

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C#C[C@H](CC(=O)O)NC(=O)Cn1cnc2ccc(N3CCNCC3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141189
Phase Preclinical
Structure Type MOL
InChI Key RMVUSORNGNKVTC-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
-0.60
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O4
MW 383.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 330.0 nM 6.48 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