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Compound Detail

CHEMBL1442136

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O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1442136
Phase Preclinical
Structure Type MOL
InChI Key IMWYYSDFZCXBLG-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
5.07
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20Cl2N2O2S
MW 447.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.67

Activity Summary

EC50 6 meas. best 6.63
IC50 5 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.63 6.63 233.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.89 5.89 1280.0 1
Neurotensin receptor type 1
CHEMBL4123
 EC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 EC50 5.58 5.505 2619.0 2
YAP1-TEAD4
CHEMBL5465250
 IC50 5.4 5.4 4000.0 1
HEK293
CHEMBL614818
 IC50 5.37 5.1933 4236.5 3
HEK293
CHEMBL614818
 EC50 5.28 5.28 5296.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 233.0 nM 6.63 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Heat shock factor protein 1 EC50 = 1280.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Neurotensin receptor type 1 EC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -
Unchecked EC50 = 2619.0 nM 5.58 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 3696.0 nM 5.43 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
YAP1-TEAD4 IC50 = 4000.0 nM 5.4 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
HEK293 IC50 = 4236.5 nM 5.37 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 EC50 = 5296.0 nM 5.28 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 5364.0 nM 5.27 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 11512.49 nM 4.94 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Hexokinase HKDC1 IC50 = 35700.0 nM 4.45 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Literature References

PubMed DOI Target Context # Activities
37731696 10.1039/d3md00264k YAP1-TEAD4 3
37731696 10.1039/d3md00264k Unchecked 3

Data from ChEMBL 36 via Core Engine