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Compound Detail

CHEMBL1422429

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COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1422429
Phase Preclinical
Structure Type MOL
InChI Key MNGFJCXMFRDSBV-UHFFFAOYSA-M
Parent Compound CHEMBL1620064
Active Moiety CHEMBL1620064
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
5.45
ALogP
3
HBA
0
HBD
16.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23IN2OS
MW 502.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

EC50 4 meas. best 6.45
IC50 4 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galanin receptor type 3
CHEMBL2731
 IC50 6.61 6.61 246.4 1
BJ
CHEMBL614358
 EC50 6.45 5.9033 359.0 3
Unchecked
CHEMBL612545
 EC50 5.69 5.69 2062.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30077.0 1
No relevant target
CHEMBL2362975
 IC50 4.35 4.35 44212.0 1
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.22 4.22 60300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galanin receptor type 3 IC50 = 246.39 nM 6.61 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
BJ EC50 = 359.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1382.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 2062.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4002.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 30077.0 nM 4.52 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
No relevant target IC50 = 44212.0 nM 4.35 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -
Leucine aminopeptidase IC50 = 60300.0 nM 4.22 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Data from ChEMBL 36 via Core Engine