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Compound Detail

CHEMBL331896

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CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331896
Phase Preclinical
Structure Type MOL
InChI Key BJICCIKPCNFXBO-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
2.24
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.32
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 C23H25N5O3S
MW 451.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

Ki 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.6 6.6 250.0 1
Trypsin II
CHEMBL4472
 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 = 250.0 nM 6.6 Compound was evaluated for the inhibition of human Coagulation factor Xa 10479288
Trypsin II Ki = 1500.0 nM 5.82 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