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Compound Detail

CHEMBL1829786

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Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829786
Phase Preclinical
Structure Type MOL
InChI Key DMZMMAPPHDCECB-UHFFFAOYSA-N
8
Targets
24
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
5.30
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N2O6S
MW 550.68
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.20

Activity Summary

IC50 16 meas. best 4.77
Ki 4 meas. best 4.82
EC50 3 meas. best 4.77
Kd 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL5402
 Kd 5.56 5.56 2740.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 4.82 4.8133 15000.0 3
Signal transducer and activator of transcription 3
CHEMBL5402
 Ki 4.82 4.82 15000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.77 4.4 17000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.77 17000.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 4.7 4.5586 20100.0 7
OCI-AML2
CHEMBL2366220
 IC50 4.54 4.54 29000.0 1
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 4.46 4.46 35000.0 3
DU-145
CHEMBL613508
 IC50 4.46 4.46 35000.0 1
NIH3T3
CHEMBL614822
 IC50 4.46 4.46 35000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.43 4.43 37000.0 1
DU-145
CHEMBL613508
 EC50 4.43 4.43 37200.0 1
PANC-1
CHEMBL614139
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 Kd = 2740.0 nM 5.56 Binding affinity to STAT3 SH2 in v-Src transformed mouse NIH/3T3 cells overexpre... 22650325
Signal transducer and activator of transcription 3 Ki = 15000.0 nM 4.82 Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi... 22650325
Signal transducer and activator of transcription 3 Ki = 15000.0 nM 4.82 Inhibition of mouse STAT3 SH2 domain using fluorescent probe 5-carboxyfluorescei... 21788134
Signal transducer and activator of transcription 3 Ki = 15500.0 nM 4.81 Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the int... 22148584
Signal transducer and activator of transcription 3 Ki = 15500.0 nM 4.81 Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 af... 21788134
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Cytotoxicity against human MDA468 cells assessed as cell viability after 72 hrs ... 23968501
NON-PROTEIN TARGET EC50 = 17000.0 nM 4.77 Cytotoxicity against human MDA468 cells after 72 hrs by MTS assay 21788134
Signal transducer and activator of transcription 3 IC50 = 20100.0 nM 4.7 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 21600.0 nM 4.67 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 22400.0 nM 4.65 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
OCI-AML2 IC50 = 29000.0 nM 4.54 Cytotoxicity against human OCI-AML2 cells assessed as cell viability after 72 hr... 23968501
Signal transducer and activator of transcription 3 IC50 = 31000.0 nM 4.51 Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... 23968501
DU-145 IC50 = 35000.0 nM 4.46 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 23968501
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of recombinant STAT3 (unknown origin) expressed in baculovirus in Sf9... 31810784
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preinc... 29541369
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of STAT3 (unknown origin) after 30 mins by fluorescence polarization ... -
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of STAT3 (unknown origin) dimerization by EMSA 24073326
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex... 22650325
NIH3T3 IC50 = 35000.0 nM 4.46 Cytotoxicity against v-Src transformed mouse NIH/3T3 cells harboring constitutiv... 22650325
Signal transducer and activator of transcription 3 IC50 = 35000.0 nM 4.46 Inhibition of STAT3 in mouse NIH3T3/vSrc nuclear extract assessed as disruption ... 21788134

Literature References

PubMed DOI Target Context # Activities
21788134 10.1016/j.bmcl.2011.06.056 Signal transducer and activator of transcription 3 5
38008341 10.1016/j.bmcl.2023.129565 Signal transducer and activator of transcription 3 3
22650325 10.1021/jm300207s Signal transducer and activator of transcription 3 3
22650325 10.1021/jm300207s NIH3T3 2
22650325 10.1021/jm300207s ADMET 2
21788134 10.1016/j.bmcl.2011.06.056 NON-PROTEIN TARGET 2
22148584 10.1021/jm200720n Signal transducer and activator of transcription 5B 1
22148584 10.1021/jm200720n Signal transducer and activator of transcription 3 1
22148584 10.1021/jm200720n Signal transducer and activator of transcription 1-alpha/beta 1
22650325 10.1021/jm300207s Signal transducer and activator of transcription 1-alpha/beta 1
21788134 10.1016/j.bmcl.2011.06.056 Signal transducer and activator of transcription 1 1
21788134 10.1016/j.bmcl.2011.06.056 Unchecked 1
22650325 10.1021/jm300207s MDA-MB-231 1
22650325 10.1021/jm300207s PANC-1 1
21788134 10.1016/j.bmcl.2011.06.056 DU-145 1
23968501 10.1021/jm3017255 OCI-AML2 1
23968501 10.1021/jm3017255 NON-PROTEIN TARGET 1
23968501 10.1021/jm3017255 DU-145 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

Data from ChEMBL 36 via Core Engine