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Compound Detail

CHEMBL536721

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CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536721
Phase Preclinical
Structure Type MOL
InChI Key JKVUNAKTVYQRSE-FGJQBABTSA-N
Parent Compound CHEMBL19368
Active Moiety CHEMBL19368
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.95
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.44
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 C23H28Cl2N4O2
MW 463.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.02

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 600.0 nM 6.22 Inhibitory concentration against human Coagulation factor X 15261287

Literature References

PubMed DOI Target Context # Activities
15261287 10.1016/j.bmcl.2004.05.092 Coagulation factor X 1
15261287 10.1016/j.bmcl.2004.05.092 Prothrombin 1

Data from ChEMBL 36 via Core Engine