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Compound Detail

CHEMBL3314449

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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)C#N)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314449
Phase Preclinical
Structure Type MOL
InChI Key KKCRKZWPFHHMCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.98
ALogP
6
HBA
1
HBD
114.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O3
MW 429.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.00

Activity Summary

Ki 1 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.91 8.91 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.22 nM 8.91 Inhibition of purified human factor Xa 24951330

Literature References

PubMed DOI Target Context # Activities
24951330 10.1016/j.bmcl.2014.05.101 Coagulation factor X 1
24951330 10.1016/j.bmcl.2014.05.101 ADMET 1
24951330 10.1016/j.bmcl.2014.05.101 Plasma 1

Data from ChEMBL 36 via Core Engine