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Compound Detail

CHEMBL1440902

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N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1440902
Phase Preclinical
Structure Type MOL
InChI Key QGQNUHXQNSGZIM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.05
ALogP
5
HBA
0
HBD
73.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O2
MW 412.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

EC50 1 meas. best 5.64
IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.64 5.64 2310.0 1
Unchecked
CHEMBL612545
 IC50 5.02 5.02 9524.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2310.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 9524.0 nM 5.02 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Data from ChEMBL 36 via Core Engine