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Compound Detail

CHEMBL2398330

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COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2398330
Phase Preclinical
Structure Type MOL
InChI Key LNDXEXUTQMQCLA-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.94
ALogP
7
HBA
1
HBD
103.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O7S
MW 500.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 8.8 8.8 1.6 1
T98G
CHEMBL614775
 IC50 8.73 8.73 1.9 1
SK-BR-3
CHEMBL613834
 IC50 8.59 8.59 2.6 1
U-87 MG
CHEMBL614247
 IC50 8.52 8.52 3.0 1
A 172
CHEMBL614512
 IC50 8.5 8.5 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 1.57 nM 8.8 Antiproliferative activity against human U-251 cells assessed as reduction in ce... 33523674
T98G IC50 = 1.85 nM 8.73 Antiproliferative activity against human T98G cells overexpressing AR assessed a... 33523674
SK-BR-3 IC50 = 2.56 nM 8.59 Antiproliferative activity against human SKBR3 cells after 48 hrs by MTT assay 23767669
U-87 MG IC50 = 3.05 nM 8.52 Antiproliferative activity against human U87 cells assessed as reduction in cell... 33523674
A 172 IC50 = 3.13 nM 8.5 Antiproliferative activity against human A 172 cells assessed as reduction in ce... 33523674

Literature References

PubMed DOI Target Context # Activities
23767669 10.1021/jm4004736 SK-BR-3 20
33523674 10.1021/acs.jmedchem.0c01537 ADMET 18
23767669 10.1021/jm4004736 Unchecked 4
23767669 10.1021/jm4004736 Heat shock protein beta-1 1
33523674 10.1021/acs.jmedchem.0c01537 T98G 1
33523674 10.1021/acs.jmedchem.0c01537 U-251 1
33523674 10.1021/acs.jmedchem.0c01537 A 172 1
33523674 10.1021/acs.jmedchem.0c01537 U-87 MG 1

Data from ChEMBL 36 via Core Engine