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Compound Detail

CHEMBL3623797

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COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623797
Phase Preclinical
Structure Type MOL
InChI Key PQRKJBDDRMUNBV-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.29
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4S
MW 440.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.17

Activity Summary

IC50 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.82 8.64 1.5 2
CAKI-1
CHEMBL614067
 IC50 8.78 8.78 1.7 1
HCT-116
CHEMBL394
 IC50 8.7 8.7 2.0 1
MDA-MB-231
CHEMBL400
 IC50 8.68 8.68 2.1 1
A549
CHEMBL392
 IC50 8.67 8.67 2.2 1
PC-3
CHEMBL390
 IC50 8.32 8.32 4.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.52 nM 8.82 Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h... 26393416
CAKI-1 IC50 = 1.68 nM 8.78 Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr... 26393416
HCT-116 IC50 = 2.01 nM 8.7 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26393416
MDA-MB-231 IC50 = 2.08 nM 8.68 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 26393416
A549 IC50 = 2.16 nM 8.67 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 26393416
NON-PROTEIN TARGET IC50 = 3.49 nM 8.46 Cytotoxicity against human SNU638 cells assessed as growth inhibition after 72 h... 26393416
PC-3 IC50 = 4.74 nM 8.32 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 26393416

Literature References

PubMed DOI Target Context # Activities
26393416 10.1021/acs.jmedchem.5b00764 NON-PROTEIN TARGET 2
26393416 10.1021/acs.jmedchem.5b00764 MDA-MB-231 1
26393416 10.1021/acs.jmedchem.5b00764 PC-3 1
26393416 10.1021/acs.jmedchem.5b00764 CAKI-1 1
26393416 10.1021/acs.jmedchem.5b00764 HCT-116 1
26393416 10.1021/acs.jmedchem.5b00764 A549 1

Data from ChEMBL 36 via Core Engine