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Compound Detail

CHEMBL231749

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O=C(NCCNC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231749
Phase Preclinical
Structure Type MOL
InChI Key LLSUNCCQDYHQGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
3.13
ALogP
4
HBA
3
HBD
96.0
PSA (Ų)
0.41
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 C23H19ClN4O3
MW 434.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 13.0 nM 7.89 Inhibition of human factor 10a 17588746

Literature References

PubMed DOI Target Context # Activities
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor X 1
17588746 10.1016/j.bmcl.2007.06.029 Plasma 1

Data from ChEMBL 36 via Core Engine