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Compound Detail

CHEMBL2398336

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

Basic Information

ChEMBL ID CHEMBL2398336
Phase Preclinical
Structure Type MOL
InChI Key FFIDHUYNLVXETI-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
3.92
ALogP
7
HBA
2
HBD
112.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O7S
MW 486.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T98G
CHEMBL614775
 IC50 8.7 8.7 2.0 1
U-251
CHEMBL615022
 IC50 8.4 8.4 4.0 1
U-87 MG
CHEMBL614247
 IC50 8.32 8.32 4.8 1
A 172
CHEMBL614512
 IC50 8.21 8.21 6.2 1
SK-BR-3
CHEMBL613834
 IC50 7.87 7.87 13.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T98G IC50 = 2.01 nM 8.7 Antiproliferative activity against human T98G cells overexpressing AR assessed a... 33523674
U-251 IC50 = 4.0 nM 8.4 Antiproliferative activity against human U-251 cells assessed as reduction in ce... 33523674
U-87 MG IC50 = 4.78 nM 8.32 Antiproliferative activity against human U87 cells assessed as reduction in cell... 33523674
A 172 IC50 = 6.24 nM 8.21 Antiproliferative activity against human A 172 cells assessed as reduction in ce... 33523674
SK-BR-3 IC50 = 13.4 nM 7.87 Antiproliferative activity against human SKBR3 cells after 48 hrs by MTT assay 23767669

Literature References

PubMed DOI Target Context # Activities
33523674 10.1021/acs.jmedchem.0c01537 Heat shock protein beta-1 13
33523674 10.1021/acs.jmedchem.0c01537 Unchecked 7
33523674 10.1021/acs.jmedchem.0c01537 ADMET 5
33523674 10.1021/acs.jmedchem.0c01537 U-87 MG 4
33523674 10.1021/acs.jmedchem.0c01537 Androgen receptor 2
23767669 10.1021/jm4004736 SK-BR-3 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 Prostaglandin G/H synthase 2 1
33523674 10.1021/acs.jmedchem.0c01537 No relevant target 1
37023333 10.1021/acs.jmedchem.2c02022 ADMET 1

Data from ChEMBL 36 via Core Engine