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Compound Detail

CHEMBL1610530

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CN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1610530
Phase Preclinical
Structure Type MOL
InChI Key BXTLZSOLVQDMAD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
3.69
ALogP
6
HBA
0
HBD
47.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O2S
MW 425.60
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

EC50 2 meas. best 6.95
IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.95 5.695 113.0 2
Unchecked
CHEMBL612545
 IC50 4.93 4.93 11647.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 113.0 nM 6.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 11647.0 nM 4.93 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 36126.0 nM 4.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -

Data from ChEMBL 36 via Core Engine