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Compound Detail

CHEMBL419227

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COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419227
Phase Preclinical
Structure Type MOL
InChI Key BZMJRTBNDRYHFU-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.21
ALogP
5
HBA
3
HBD
125.6
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 C23H24N4O4S
MW 452.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

Ki 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.05 6.05 900.0 1
Coagulation factor X
CHEMBL244
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 900.0 nM 6.05 Inhibition of human thrombin 10479288
Coagulation factor X Ki = 1000.0 nM 6.0 Compound was evaluated for the inhibition of human Coagulation factor Xa 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