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Compound Detail

CHEMBL1341756

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Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1341756
Phase Preclinical
Structure Type MOL
InChI Key VGGZGAOSHSLDIF-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
3.97
ALogP
3
HBA
0
HBD
32.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN2OS
MW 318.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.87

Activity Summary

EC50 6 meas. best 6.04
IC50 5 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.41 5.6133 390.0 3
BJ
CHEMBL614358
 EC50 6.04 5.515 911.0 4
Protein RecA
CHEMBL1741171
 EC50 6.03 6.03 943.0 1
YAP1-TEAD4
CHEMBL5465250
 IC50 5.42 5.42 3800.0 1
3C-like protease
CHEMBL1293307
 IC50 5.38 5.38 4192.0 1
Unchecked
CHEMBL612545
 EC50 5.29 5.29 5150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 390.0 nM 6.41 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
BJ EC50 = 911.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 943.0 nM 6.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
BJ EC50 = 2870.0 nM 5.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
YAP1-TEAD4 IC50 = 3800.0 nM 5.42 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
3C-like protease IC50 = 4192.0 nM 5.38 PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... -
Unchecked EC50 = 5150.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5541.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 6004.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 26014.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co... -

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