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Compound Detail

CHEMBL181694

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CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)cc3)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181694
Phase Preclinical
Structure Type MOL
InChI Key SORMHIBIVMGENN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
5.60
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN4O2
MW 477.01
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.88

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 810.0 nM 6.09 Inhibitory activity against coagulation factor Xa 15261268

Literature References

PubMed DOI Target Context # Activities
15261268 10.1016/j.bmcl.2004.06.020 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine