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Compound Detail

CHEMBL93431

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COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93431
Phase Preclinical
Structure Type MOL
InChI Key MWBZRPNPPVXYNJ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
1.61
ALogP
6
HBA
3
HBD
138.5
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 C22H23N5O4S
MW 453.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

Ki 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 480.0 nM 6.32 Binding affinity against serine protease Coagulation factor X 10509929

Literature References

PubMed DOI Target Context # Activities
10509929 10.1016/s0960-894x(99)00466-7 Coagulation factor X 1
10509929 10.1016/s0960-894x(99)00466-7 Prothrombin 1
10509929 10.1016/s0960-894x(99)00466-7 Serine protease 1 1

Data from ChEMBL 36 via Core Engine