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Compound Detail

CHEMBL260148

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CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260148
Phase Preclinical
Structure Type MOL
InChI Key CTZZUWAZSPNALO-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
4.06
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClFN3O5S
MW 447.92
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.59

Activity Summary

EC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.02 5.02 9610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 9610.0 nM 5.02 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 12
18333608 10.1021/jm701500e Cruzipain 4

Data from ChEMBL 36 via Core Engine