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Compound Detail

CHEMBL366731

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Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12

Basic Information

ChEMBL ID CHEMBL366731
Phase Preclinical
Structure Type MOL
InChI Key FSRMNBLCZIURKT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.9
MW (Da)
1.77
ALogP
7
HBA
2
HBD
138.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN7O3S
MW 471.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
Ki 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 3.0 nM 8.52 Inhibition of Coagulation factor Xa 11958994

Literature References

PubMed DOI Target Context # Activities
11958994 10.1016/s0960-894x(02)00056-2 Coagulation factor X 1
11958994 10.1016/s0960-894x(02)00056-2 Prothrombin 1
11958994 10.1016/s0960-894x(02)00056-2 Serine protease 1 1
11958994 10.1016/s0960-894x(02)00056-2 Vitamin K-dependent protein C 1
11958994 10.1016/s0960-894x(02)00056-2 Plasminogen 1
11958994 10.1016/s0960-894x(02)00056-2 Tissue-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine