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Compound Detail

CHEMBL1600440

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O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1600440
Phase Preclinical
Structure Type MOL
InChI Key LNYMJMGDLOPINF-BQYQJAHWSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.50
ALogP
4
HBA
3
HBD
91.6
PSA (Ų)
0.59
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 C15H12N2O4S
MW 316.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 5.9
EC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.9 5.315 1267.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.53 5.53 2970.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 5.06 5.06 8749.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.89 4.89 12789.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.66 4.66 21800.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1267.0 nM 5.9 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Intestinal-type alkaline phosphatase IC50 = 2970.0 nM 5.53 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
RNA-binding protein pos-1 EC50 = 8749.0 nM 5.06 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Zinc finger protein mex-5 EC50 = 12789.0 nM 4.89 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked IC50 = 18806.0 nM 4.73 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Intestinal-type alkaline phosphatase IC50 = 21800.0 nM 4.66 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 45000.0 nM 4.35 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine