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Compound Detail

CHEMBL1492585

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CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1492585
Phase Preclinical
Structure Type MOL
InChI Key JOLANDVPGMEGLK-UHFFFAOYSA-M
Parent Compound CHEMBL1622574
Active Moiety CHEMBL1622574
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.38
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23IN2
MW 430.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 6 meas. best 5.67
EC50 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.19 5.305 640.0 2
Unchecked
CHEMBL612545
 IC50 5.67 4.574 2164.0 5
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
CHEMBL2095163
 EC50 5.05 5.05 8866.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1
CHEMBL2095162
 EC50 4.89 4.89 12890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 640.0 nM 6.19 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 2164.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 EC50 = 8866.0 nM 5.05 PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 EC50 = 12890.0 nM 4.89 PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... -
Unchecked IC50 = 33990.0 nM 4.47 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked IC50 = 37330.0 nM 4.43 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked EC50 = 37827.0 nM 4.42 PUBCHEM_BIOASSAY: Luminescence-based Microorganism Dose Response HTS to Identify... -
Unchecked IC50 = 54810.0 nM 4.26 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 91230.0 nM 4.04 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine