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Compound Detail

CHEMBL1829872

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CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)O)c(O)c3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829872
Phase Preclinical
Structure Type MOL
InChI Key JOFDSYLCZIHGGO-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

629.8
MW (Da)
6.21
ALogP
6
HBA
2
HBD
118.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N3O6S
MW 629.78
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 5.44
Ki 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase S
CHEMBL2396508
 IC50 5.44 5.44 3600.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.4 5.4 4000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.31 5.31 4900.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.29 5.29 5100.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 4.88 4.88 13300.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 4.54 4.54 28800.0 1
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase S IC50 = 3600.0 nM 5.44 Inhibition of human GST-tagged PTP-sigma D1D2 domain assessed as DiFMUP hydrolys... -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4000.0 nM 5.4 Competitive inhibition of human GST-tagged PTP1B catalytic domain assessed as ra... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 4900.0 nM 5.31 Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydroly... -
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 5100.0 nM 5.29 Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrol... -
Signal transducer and activator of transcription 3 Ki = 13300.0 nM 4.88 Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 af... 21788134
Signal transducer and activator of transcription 3 IC50 = 28800.0 nM 4.54 Inhibition of STAT3 in mouse NIH3T3/vSrc nuclear extract assessed as disruption ... 21788134
Signal transducer and activator of transcription 3 IC50 = 28800.0 nM 4.54 Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C3MD00011G Tyrosine-protein phosphatase non-receptor type 1 3
- 10.1039/C3MD00011G Unchecked 3
21788134 10.1016/j.bmcl.2011.06.056 Signal transducer and activator of transcription 3 2
- 10.1039/C3MD00011G CHO 2
- 10.1039/C3MD00011G Receptor-type tyrosine-protein phosphatase F 2
- 10.1039/C3MD00011G Papain 2
- 10.1039/C3MD00011G Dual specificity protein phosphatase 22 2
- 10.1039/C3MD00011G Tyrosine-protein phosphatase non-receptor type 2 2
- 10.1039/C3MD00011G Receptor-type tyrosine-protein phosphatase S 2

Data from ChEMBL 36 via Core Engine