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Compound Detail

CHEMBL1588704

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Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1588704
Phase Preclinical
Structure Type MOL
InChI Key YULXOLBQMJTMLE-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
5.77
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N4OS
MW 443.36
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.49

Activity Summary

EC50 3 meas. best 4.51
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 EC50 4.51 4.51 30570.0 1
BJ
CHEMBL614358
 EC50 4.19 4.19 64596.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -
Unchecked EC50 = 30570.0 nM 4.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 64596.0 nM 4.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine