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CHEMBL1829876

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829876
Phase Preclinical
Structure Type MOL
InChI Key WNVSFFVDMUSXSX-UHFFFAOYSA-N
14
Targets
48
Activities
4
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

626.6
MW (Da)
5.69
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.18
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 C29H27F5N2O6S
MW 626.60
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.00

Activity Summary

IC50 38 meas. best 5.7
Kd 4 meas. best 6.3
EC50 3 meas. best 4.96
Ki 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 Kd 6.3 6.06 500.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.33 2000.0 2
MDA-MB-231
CHEMBL400
 IC50 5.7 5.435 2000.0 2
143B
CHEMBL614508
 IC50 5.38 5.3233 4170.0 3
A549
CHEMBL392
 IC50 5.3 5.3 5000.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.28 4.9806 5200.0 18
MGC-803
CHEMBL3706566
 IC50 5.25 5.25 5600.0 1
HOS
CHEMBL614736
 IC50 5.19 5.19 6440.0 1
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 5.17 4.94 6800.0 2
Unchecked
CHEMBL612545
 IC50 5.16 5.0533 6900.0 3
U2OS
CHEMBL615023
 IC50 5.08 5.08 8300.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.0 5.0 10000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.96 4.87 10900.0 2
MG-63
CHEMBL614347
 IC50 4.9 4.9 12660.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 4.89 4.89 12800.0 3
HCT-116
CHEMBL394
 IC50 4.82 4.82 15050.0 1
DU-145
CHEMBL613508
 EC50 4.64 4.64 22700.0 1
DU-145
CHEMBL613508
 IC50 4.64 4.64 23000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 74.13 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 128.82 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 Kd = 500.0 nM 6.3 Binding affinity to full length STAT3 (unknown origin) by Surface plasmon resona... 35476936
Signal transducer and activator of transcription 3 Kd = 504.0 nM 6.3 Binding affinity to STAT3 (unknown origin) by SPR analysis 34170703
Signal transducer and activator of transcription 3 Kd = 504.0 nM 6.3 Binding affinity to STAT3 (unknown origin) by surface plasmon resonance assay 31810784
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human 30M cells assessed as cell viability after 3 days by ... 24900612
MDA-MB-231 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human MDA-MB-231 cells 34000483
143B IC50 = 4170.0 nM 5.38 Antimigratory activity against human 143B cells assessed as reduction in cell mi... 35476936
143B IC50 = 4400.0 nM 5.36 Antiinvasive activity against human 143B cells assessed as reduction in cell inv... 35476936
Signal transducer and activator of transcription 3 Kd = 4570.0 nM 5.34 Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incu... 35476936
A549 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human A549 cells 34000483
Signal transducer and activator of transcription 3 IC50 = 5200.0 nM 5.28 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 5300.0 nM 5.28 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
MGC-803 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human MGC-803 cells 34000483
143B IC50 = 5870.0 nM 5.23 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 35476936
Signal transducer and activator of transcription 3 IC50 = 6200.0 nM 5.21 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
HOS IC50 = 6440.0 nM 5.19 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 35476936
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Inhibition of STAT3 (unknown origin) DNA binding activity by EMSA 34170703
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit... -
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Inhibition of recombinant STAT3 (unknown origin) expressed in baculovirus in Sf9... 31810784
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Inhibition of STAT3 (unknown origin) binding to DNA by EMSA analysis 35944386

Literature References

PubMed DOI Target Context # Activities
38008341 10.1016/j.bmcl.2023.129565 Signal transducer and activator of transcription 3 11
21788134 10.1016/j.bmcl.2011.06.056 Signal transducer and activator of transcription 3 10
35476936 10.1021/acs.jmedchem.2c00004 143B 7
28245116 10.1021/acs.jmedchem.6b01489 Unchecked 3
21788134 10.1016/j.bmcl.2011.06.056 No relevant target 2
35476936 10.1021/acs.jmedchem.2c00004 Signal transducer and activator of transcription 3 2
34170703 10.1021/acs.jmedchem.1c00629 Signal transducer and activator of transcription 3 2
31810784 10.1016/j.ejmech.2019.111922 Signal transducer and activator of transcription 3 2
- 10.6019/CHEMBL3301361 ADMET 2
- 10.1039/C2MD00289B Signal transducer and activator of transcription 3 2
24900612 10.1021/ml4003138 Unchecked 2
23968501 10.1021/jm3017255 Signal transducer and activator of transcription 3 2
21788134 10.1016/j.bmcl.2011.06.056 NON-PROTEIN TARGET 2
24900612 10.1021/ml4003138 NON-PROTEIN TARGET 1
28245116 10.1021/acs.jmedchem.6b01489 Epidermal growth factor receptor 1
23968501 10.1021/jm3017255 DU-145 1
23968501 10.1021/jm3017255 NON-PROTEIN TARGET 1
23968501 10.1021/jm3017255 OCI-AML2 1
29674294 10.1016/j.ejmech.2018.03.053 Signal transducer and activator of transcription 1-alpha/beta 1
29674294 10.1016/j.ejmech.2018.03.053 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine