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Compound Detail

CHEMBL2313096

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CC(C)(C)c1cc(NC(=O)c2cc(Cl)ccc2O)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313096
Phase Preclinical
Structure Type MOL
InChI Key IXDKUYBWONLOHG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.9
MW (Da)
5.89
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.70
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClNO2
MW 359.90
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 4100.0 nM 5.39 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970

Literature References

PubMed DOI Target Context # Activities
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine