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Compound Detail

CHEMBL4587402

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COc1cc2nccc(Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)c(O)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587402
Phase Preclinical
Structure Type MOL
InChI Key OVERCPZQPRYRNU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
6.25
ALogP
6
HBA
3
HBD
92.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O4
MW 471.56
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2600.0 nM 5.58 Cytotoxicity in human WS1 cells assessed as reduction in cell viability incubate... 31378571

Literature References

PubMed DOI Target Context # Activities
31378571 10.1016/j.bmcl.2019.07.012 Mycobacterium tuberculosis 5
31378571 10.1016/j.bmcl.2019.07.012 Unchecked 1

Data from ChEMBL 36 via Core Engine