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Compound Detail

CHEMBL3238356

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CC(C)(C)C1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238356
Phase Preclinical
Structure Type MOL
InChI Key UZSMVKGWAAYHQP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.73
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO2
MW 349.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.29

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.64 4.64 22950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 22950.0 nM 4.64 Cytotoxicity against mouse J774A1 cells assessed as cell viability after 24 hrs ... 24611928

Literature References

PubMed DOI Target Context # Activities
24611928 10.1021/jm401735w Mycobacterium tuberculosis 1
24611928 10.1021/jm401735w ADMET 1
24611928 10.1021/jm401735w Unchecked 1

Data from ChEMBL 36 via Core Engine