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Compound Detail

CHEMBL477936

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Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477936
Phase Preclinical
Structure Type MOL
InChI Key HWNUSGNZBAISFM-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.74
ALogP
6
HBA
3
HBD
130.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO7S
MW 365.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

IC50 19 meas. best 5.33
Ki 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.33 5.33 4636.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.0 4.5782 10000.0 11
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 4.1 4.1 80000.0 1
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 4.07 4.07 86000.0 2
NIH3T3
CHEMBL614822
 IC50 4.07 4.07 86000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 4636.0 nM 5.33 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in human RPMI-8226 cells assessed as reduction of cell growt... 26254279
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in bortezomib Resistant human RPMI-8226 cells assessed as re... 26254279
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in Melphalan Resistant human RPMI-8226 cells assessed as red... 26254279
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in human ANBL-6 cells assessed as reduction of cell growth i... 26254279
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in human bortezomib-resistant ANBL6 cells assessed as reduct... 26254279
Signal transducer and activator of transcription 3 IC50 = 10000.0 nM 5.0 Inhibition of STAT3 in human U-266 cells assessed as reduction of cell growth in... 26254279
Signal transducer and activator of transcription 3 Ki = 80000.0 nM 4.1 Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi... 22650325
Signal transducer and activator of transcription 3 IC50 = 84000.0 nM 4.08 Binding affinity to Stat3 (unknown origin) using hSIE as probe preincubated for ... 23968501
NIH3T3 IC50 = 86000.0 nM 4.07 Inhibition of Stat3 DNA binding activity in EGF-stimulated mouse NIH3T3 cells ex... 17463090
NIH3T3 IC50 = 86000.0 nM 4.07 Inhibition of Stat3:Stat3 dimerization in EGF-stimulated mouse NIH3T3 cells expr... 17463090
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex... 22650325
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 dimerization in EGF-stimulated mouse NIH/3T3 cells overexpre... 22650325
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 (unknown origin) dimerization by EMSA 24073326
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 (unknown origin) DNA-binding activity by electrophoretic mob... -
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 (unknown origin) 33272018
Signal transducer and activator of transcription 3 IC50 = 86000.0 nM 4.07 Inhibition of STAT3 (unknown origin) binding to DNA incubated for 30 mins by EMS... 35944386

Literature References

PubMed DOI Target Context # Activities
17463090 10.1073/pnas.0609757104 NIH3T3 17
17463090 10.1073/pnas.0609757104 MDA-MB-231 11
26254279 10.18632/oncotarget.4214 Signal transducer and activator of transcription 3 9
17463090 10.1073/pnas.0609757104 MDA-MB-435 4
22650325 10.1021/jm300207s Signal transducer and activator of transcription 3 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22650325 10.1021/jm300207s Molecular identity unknown 2
17463090 10.1073/pnas.0609757104 MDA-MB-468 2
22650325 10.1021/jm300207s HepG2 1
22650325 10.1021/jm300207s SNU-398 1
22650325 10.1021/jm300207s SNU-475 1
22650325 10.1021/jm300207s Huh-7 1
22650325 10.1021/jm300207s Signal transducer and activator of transcription 1 1
22650325 10.1021/jm300207s Signal transducer and activator of transcription 1/ 3 1
23968501 10.1021/jm3017255 Signal transducer and activator of transcription 3 1
24073326 10.1039/c3md20323a Signal transducer and activator of transcription 3 1
- 10.1039/C2MD00289B Signal transducer and activator of transcription 3 1
26241032 10.1021/acs.jmedchem.5b00659 A549 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine