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Compound Detail

CHEMBL333891

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COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)cc4)C3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333891
Phase Preclinical
Structure Type MOL
InChI Key AHJGLQUGBXYAKE-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 -0.94

Activity Summary

Ki 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.01 6.01 970.0 1
Trypsin II
CHEMBL4472
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 970.0 nM 6.01 Compound was evaluated for the inhibition of human Coagulation factor Xa 10479288
Trypsin II Ki = 2300.0 nM 5.64 Inhibitory activity against bovine pancreatic trypsin 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