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Compound Detail

CHEMBL150138

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NC(=O)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150138
Phase Preclinical
Structure Type MOL
InChI Key CCHVTCNDBANKCU-AXPXABNXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.49
ALogP
3
HBA
2
HBD
103.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O3
MW 374.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

Ki 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 2900.0 nM 5.54 In vitro inhibition of human thrombin(FIIa). 10639283

Literature References

PubMed DOI Target Context # Activities
10639283 10.1021/jm990456v Coagulation factor X 1
10639283 10.1021/jm990456v Prothrombin 1
10639283 10.1021/jm990456v Serine protease 1 1

Data from ChEMBL 36 via Core Engine