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Compound Detail

CHEMBL3238357

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CC(C)(C)C1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238357
Phase Preclinical
Structure Type MOL
InChI Key FZRDZIDWQZOZAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.47
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.73
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 C21H23NO3
MW 337.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.49

Activity Summary

IC50 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.27 4.27 53230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 53230.0 nM 4.27 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