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Compound Detail

CHEMBL556796

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CCn1c(COc2ccc(OC3CCN(C(C)=N)CC3)cc2)nc2cc(C(=N)N)ccc21.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556796
Phase Preclinical
Structure Type MOL
InChI Key JKNHXPPXKNMBCT-UHFFFAOYSA-N
Parent Compound CHEMBL1196393
Active Moiety CHEMBL1196393
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.76
ALogP
6
HBA
3
HBD
113.2
PSA (Ų)
0.39
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 C24H32Cl2N6O2
MW 507.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 400.0 nM 6.4 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