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Compound Detail

CHEMBL120384

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N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120384
Phase Preclinical
Structure Type MOL
InChI Key REXYZGPCWMZGJE-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
2.17
ALogP
6
HBA
3
HBD
129.2
PSA (Ų)
0.37
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 C21H21N5O3S2
MW 455.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.49

Activity Summary

Ki 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 41.0 nM 7.39 Inhibition of human coagulation factor Xa 10479289

Literature References

PubMed DOI Target Context # Activities
10479289 10.1021/jm990041+ Coagulation factor X 1
10479289 10.1021/jm990041+ Prothrombin 1
10479289 10.1021/jm990041+ Trypsin II 1

Data from ChEMBL 36 via Core Engine