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Compound Detail

CHEMBL1472126

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COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1472126
Phase Preclinical
Structure Type MOL
InChI Key STXBWZSVEOQYLQ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.0
MW (Da)
4.43
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O3S
MW 442.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

EC50 9 meas. best 6.49
IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.66 220.0 1
Protein RecA
CHEMBL1741171
 EC50 6.49 6.49 327.0 1
Unchecked
CHEMBL612545
 EC50 6.01 5.7525 986.0 4
BJ
CHEMBL614358
 EC50 5.91 5.5875 1219.0 4
ADMET
CHEMBL612558
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human BJeLR cells expressing HRAS G12V mutant after 48 hrs ... 22297109
Protein RecA EC50 = 327.0 nM 6.49 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 986.0 nM 6.01 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 1219.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
ADMET IC50 = 1700.0 nM 5.77 Cytotoxicity against human BJeH-LT cells after 48 hrs by alamar blue assay 22297109
Unchecked EC50 = 2618.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2690.0 nM 5.57 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2970.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 3460.0 nM 5.46 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 4606.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
22297109 10.1016/j.bmcl.2011.09.047 ADMET 2
22297109 10.1016/j.bmcl.2011.09.047 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine