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Compound Detail

CHEMBL1389728

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Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1389728
Phase Preclinical
Structure Type MOL
InChI Key GIUZJWUZXLOLKB-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.17
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN4OS
MW 402.95
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.07

Activity Summary

EC50 6 meas. best 5.4
IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair protein RAD52 homolog
CHEMBL2362978
 IC50 5.46 5.425 3500.0 2
Unchecked
CHEMBL612545
 EC50 5.4 5.2133 4010.0 3
BJ
CHEMBL614358
 EC50 5.03 4.83 9414.0 2
Signal transducer and activator of transcription 1-alpha/beta
CHEMBL6101
 EC50 4.67 4.67 21560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair protein RAD52 homolog IC50 = 3500.0 nM 5.46 Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using... -
Unchecked EC50 = 4010.0 nM 5.4 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
DNA repair protein RAD52 homolog IC50 = 4100.0 nM 5.39 Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using... -
Unchecked EC50 = 4653.0 nM 5.33 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 9414.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 12447.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Signal transducer and activator of transcription 1-alpha/beta EC50 = 21560.0 nM 4.67 PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-b... -
BJ EC50 = 23150.0 nM 4.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine