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Compound Detail

CHEMBL4436520

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CCC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436520
Phase Preclinical
Structure Type MOL
InChI Key VZYBMUNIIQRZAR-QHCPKHFHSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
7.23
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40N2O2S
MW 468.71
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.39

Activity Summary

IC50 8 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.79 4.65 16400.0 2
CNE
CHEMBL613824
 IC50 4.75 4.75 17800.0 2
HepG2
CHEMBL395
 IC50 4.51 4.51 30800.0 2
A549
CHEMBL392
 IC50 4.4 4.4 39800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 16400.0 nM 4.79 Cytotoxicity in human HeLa cells assessed as reduction in cell viability incubat... 30842032
CNE IC50 = 17800.0 nM 4.75 Cytotoxicity in human CNE1 cells assessed as reduction in cell viability incubat... 30842032
CNE IC50 = 17800.0 nM 4.75 Antitumor activity against human CNE cells assessed as cell growth inhibition 36858050
HepG2 IC50 = 30800.0 nM 4.51 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability incuba... 30842032
HeLa IC50 = 30800.0 nM 4.51 Antitumor activity against human HeLa cells assessed as cell growth inhibition 36858050
HepG2 IC50 = 30800.0 nM 4.51 Antitumor activity against human HepG2 cells assessed as cell growth inhibition 36858050
A549 IC50 = 39800.0 nM 4.4 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 30842032
A549 IC50 = 39800.0 nM 4.4 Antitumor activity against human A549 cells assessed as cell growth inhibition 36858050

Literature References

PubMed DOI Target Context # Activities
30842032 10.1016/j.bmcl.2019.02.023 HepG2 1
30842032 10.1016/j.bmcl.2019.02.023 HeLa 1
30842032 10.1016/j.bmcl.2019.02.023 CNE 1
30842032 10.1016/j.bmcl.2019.02.023 A549 1
36858050 10.1021/acs.jmedchem.2c01406 HeLa 1
36858050 10.1021/acs.jmedchem.2c01406 HepG2 1
36858050 10.1021/acs.jmedchem.2c01406 CNE 1
36858050 10.1021/acs.jmedchem.2c01406 A549 1

Data from ChEMBL 36 via Core Engine