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Compound Detail

CHEMBL331686

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N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331686
Phase Preclinical
Structure Type MOL
InChI Key RMTMXOQMCOBFOY-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
2.86
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN4O3S
MW 456.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

Ki 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.16 7.16 70.0 1
Prothrombin
CHEMBL204
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 70.0 nM 7.16 Compound was evaluated for the inhibition of human Coagulation factor Xa 10479288
Prothrombin Ki = 1500.0 nM 5.82 Inhibition of human thrombin 10479288

Literature References

PubMed DOI Target Context # Activities
10479288 10.1021/jm990040h Coagulation factor X 1
10479288 10.1021/jm990040h Prothrombin 1
10479288 10.1021/jm990040h Trypsin II 1

Data from ChEMBL 36 via Core Engine