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Compound Detail

CHEMBL1308088

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Cl.Nc1c2ccccc2nc2ccccc12.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1308088
Phase Preclinical
Structure Type MOL
InChI Key OREJEGKBQBIJSJ-UHFFFAOYSA-N
Parent Compound CHEMBL43184
Active Moiety CHEMBL43184
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
2.97
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.56
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 C13H13ClN2O
MW 248.71
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 5.69
EC50 4 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.93 5.41 1163.0 3
Unchecked
CHEMBL612545
 IC50 5.69 4.8614 2024.9 7
Heat shock factor protein 1
CHEMBL5313
 EC50 4.38 4.38 41340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1163.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 2024.9 nM 5.69 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 3872.8 nM 5.41 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked EC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 8808.3 nM 5.05 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked EC50 = 10558.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 18513.49 nM 4.73 PubChem BioAssay. insulin secretion from INS-1E cells in the presence of 5 mM gl... -
Unchecked IC50 = 36780.0 nM 4.43 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 39500.0 nM 4.4 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Heat shock factor protein 1 EC50 = 41340.0 nM 4.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked IC50 = 47989.0 nM 4.32 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine