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Compound Detail

CHEMBL396640

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CNCc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396640
Phase Preclinical
Structure Type MOL
InChI Key YNFFFTKJHNMRSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
2.37
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.53
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 C27H32N6O3
MW 488.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.97

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.0 nM 9.0 Inhibition of human factor 10a 17174550

Literature References

PubMed DOI Target Context # Activities
17174550 10.1016/j.bmcl.2006.11.071 Coagulation factor X 1
17174550 10.1016/j.bmcl.2006.11.071 Plasma 1

Data from ChEMBL 36 via Core Engine