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Compound Detail

CHEMBL279070

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COc1ccccc1S(=O)(=O)N(CC(N)=O)c1cc(C)cc(OCCNc2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279070
Phase Preclinical
Structure Type MOL
InChI Key DKTPVDUBCWMCJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.57
ALogP
7
HBA
2
HBD
123.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O5S
MW 470.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 4.0 nM 8.4 Binding affinity towards human thrombin. 12672230

Literature References

PubMed DOI Target Context # Activities
12672230 10.1021/jm021028j Prothrombin 1

Data from ChEMBL 36 via Core Engine