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Compound Detail

CHEMBL190335

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CC(C)N1CCC(NC(=O)c2cc3cccc(Cl)c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190335
Phase Preclinical
Structure Type MOL
InChI Key NCAGDRYDCZWAGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
6.32
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2N4O2S
MW 517.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.08

Activity Summary

Ki 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.7 nM 9.15 Binding affinity for human factor Xa 15999990

Literature References

PubMed DOI Target Context # Activities
15999990 10.1021/jm0490540 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine