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Compound Detail

CHEMBL116605

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CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116605
Phase Preclinical
Structure Type MOL
InChI Key IQYFRRLUZSIOTL-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

663.7
MW (Da)
3.21
ALogP
9
HBA
5
HBD
208.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37N3O11
MW 663.68
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.29

Activity Summary

Ki 10 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 7.9 7.775 12.6 6
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 7.19 7.19 65.0 2
Receptor-type tyrosine-protein phosphatase alpha
CHEMBL3918
 Ki 7.19 7.19 65.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 12.59 nM 7.9 Inhibition of PTP1B 19385614
Tyrosine-protein phosphatase non-receptor type 1 Ki = 18.0 nM 7.75 Binding affinity for Protein-tyrosine phosphatase 1B 15214773
Tyrosine-protein phosphatase non-receptor type 1 Ki = 18.0 nM 7.75 Inhibitory constant against Protein-tyrosine phosphatase 1B (PTB1B) 13678400
Tyrosine-protein phosphatase non-receptor type 1 Ki = 18.0 nM 7.75 Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determi... 12877578
Tyrosine-protein phosphatase non-receptor type 1 Ki = 18.0 nM 7.75 Inhibition of Protein-tyrosine phosphatase 1B 14592481
Tyrosine-protein phosphatase non-receptor type 1 Ki = 18.0 nM 7.75 Inhibition of PTP1B 19349096
Receptor-type tyrosine-protein phosphatase alpha Ki = 65.0 nM 7.19 Inhibitory constant of compound against T cell protein tyrosine phosphatase was ... 13678400
Receptor-type tyrosine-protein phosphatase alpha Ki = 65.0 nM 7.19 Inhibitory constant against T cell protein tyrosine phosphatase 12877578
Tyrosine-protein phosphatase non-receptor type 2 Ki = 65.0 nM 7.19 Inhibitory activity against T cell protein tyrosine phosphatase 14592481
Tyrosine-protein phosphatase non-receptor type 2 Ki = 65.0 nM 7.19 Inhibition of TCPTP 19349096

Literature References

PubMed DOI Target Context # Activities
15214773 10.1021/jm040031v Tyrosine-protein phosphatase non-receptor type 1 1
13678400 10.1021/jm034122o Tyrosine-protein phosphatase non-receptor type 1 1
13678400 10.1021/jm034122o Receptor-type tyrosine-protein phosphatase alpha 1
12877578 10.1021/jm034088d Tyrosine-protein phosphatase non-receptor type 1 1
12877578 10.1021/jm034088d Receptor-type tyrosine-protein phosphatase alpha 1
14592481 10.1016/j.bmcl.2003.08.064 Tyrosine-protein phosphatase non-receptor type 1 1
14592481 10.1016/j.bmcl.2003.08.064 Tyrosine-protein phosphatase non-receptor type 2 1
14592481 10.1016/j.bmcl.2003.08.064 Caco-2 1
19385614 10.1021/jm801444x Tyrosine-protein phosphatase non-receptor type 1 1
19349096 10.1016/j.ejmech.2009.03.009 Tyrosine-protein phosphatase non-receptor type 1 1
19349096 10.1016/j.ejmech.2009.03.009 Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine