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Compound Detail

CHEMBL4753131

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CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753131
Phase Preclinical
Structure Type MOL
InChI Key WYAWDSRKUQMPMM-OAQYLSRUSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

652.6
MW (Da)
4.89
ALogP
6
HBA
2
HBD
119.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29F5N4O5S
MW 652.64
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.13

Activity Summary

EC50 4 meas. best 5.75
IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.11 6.11 770.0 2
MDA-MB-231
CHEMBL400
 EC50 5.75 5.75 1800.0 1
MDA-MB-468
CHEMBL614335
 EC50 5.75 5.75 1800.0 1
Signal transducer and activator of transcription 1/ 3
CHEMBL3885638
 IC50 5.5 5.5 3140.0 1
MCF7
CHEMBL387
 EC50 5.42 5.42 3800.0 1
MCF-10A
CHEMBL614321
 EC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 IC50 = 770.0 nM 6.11 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 773.0 nM 6.11 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
MDA-MB-231 EC50 = 1800.0 nM 5.75 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 33352047
MDA-MB-468 EC50 = 1800.0 nM 5.75 Antiproliferative activity against human MDA-MB-468 cells harbouring STAT3 asses... 33352047
Signal transducer and activator of transcription 1/ 3 IC50 = 3140.0 nM 5.5 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
MCF7 EC50 = 3800.0 nM 5.42 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33352047
MCF-10A EC50 = 4600.0 nM 5.34 Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... 33352047

Literature References

PubMed DOI Target Context # Activities
33352047 10.1021/acs.jmedchem.0c01705 MDA-MB-231 2
33352047 10.1021/acs.jmedchem.0c01705 MCF7 2
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 3 2
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 1 2
33352047 10.1021/acs.jmedchem.0c01705 Unchecked 2
33352047 10.1021/acs.jmedchem.0c01705 MDA-MB-468 1
33352047 10.1021/acs.jmedchem.0c01705 MCF-10A 1
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 1/ 3 1

Data from ChEMBL 36 via Core Engine