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Compound Detail

CHEMBL274944

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COc1ccc(-c2nc(CNC(=O)c3cccnc3)sc2-c2ccc(OC)cc2)cc1

Basic Information

ChEMBL ID CHEMBL274944
Phase Preclinical
Structure Type MOL
InChI Key MGRLKUKNRDMKJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.82
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.45
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 C24H21N3O3S
MW 431.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
8164261 10.1021/jm00034a017 Cavia porcellus 2
8164261 10.1021/jm00034a017 Oryctolagus cuniculus 1
8164261 10.1021/jm00034a017 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine