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Compound Detail

CHEMBL1304902

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COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304902
Phase Preclinical
Structure Type MOL
InChI Key ASSYJPCLSRNQGT-UHFFFAOYSA-N
6
Targets
8
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 -1.58

Activity Summary

EC50 4 meas. best 6.48
IC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.77 6.77 170.0 1
Protein RecA
CHEMBL1741171
 EC50 6.48 6.48 329.0 1
Unchecked
CHEMBL612545
 IC50 6.24 6.24 581.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.87 5.87 1342.0 1
Unchecked
CHEMBL612545
 EC50 5.83 5.815 1478.0 2
ADMET
CHEMBL612558
 IC50 5.62 5.62 2400.0 1
BJ
CHEMBL614358
 EC50 5.4 5.4 3950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Cytotoxicity against human BJeLR cells expressing HRAS G12V mutant after 48 hrs ... 22297109
Protein RecA EC50 = 329.0 nM 6.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 581.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Tyrosine-protein kinase JAK2 IC50 = 1342.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Unchecked EC50 = 1478.0 nM 5.83 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1594.0 nM 5.8 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
ADMET IC50 = 2400.0 nM 5.62 Cytotoxicity against human BJeH-LT cells after 48 hrs by alamar blue assay 22297109
BJ EC50 = 3950.0 nM 5.4 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize 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