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Compound Detail

CHEMBL602759

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Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602759
Phase Preclinical
Structure Type MOL
InChI Key ZDWPIRXPGWKFNU-UHFFFAOYSA-M
Parent Compound CHEMBL583558
Active Moiety CHEMBL583558
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.36
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17IN2S
MW 396.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.17

Activity Summary

EC50 2 meas. best 7.82
IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.82 7.82 15.0 1
HEK293
CHEMBL614818
 IC50 4.98 4.875 10551.5 2
HEK293
CHEMBL614818
 EC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 15.0 nM 7.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
HEK293 IC50 = 10551.5 nM 4.98 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 EC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 17016.0 nM 4.77 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine