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Compound Detail

CHEMBL55243

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CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55243
Phase Preclinical
Structure Type MOL
InChI Key JYWLVKREVMTEJA-UXMRNZNESA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

672.8
MW (Da)
2.35
ALogP
8
HBA
6
HBD
219.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40N4O10S
MW 672.76
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.46

Activity Summary

Ki 10 meas. best 7.2
IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 7.2 7.134 63.1 5
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 7.11 7.11 77.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 6.42 6.42 380.0 2
Receptor-type tyrosine-protein phosphatase alpha
CHEMBL3918
 Ki 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 Ki 5.06 4.6 8750.0 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 = 63.1 nM 7.2 Inhibition of PTP1B 19385614
Tyrosine-protein phosphatase non-receptor type 1 Ki = 76.0 nM 7.12 Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determi... 12877578
Tyrosine-protein phosphatase non-receptor type 1 Ki = 76.0 nM 7.12 Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B) 12749891
Tyrosine-protein phosphatase non-receptor type 1 Ki = 76.0 nM 7.12 Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric met... 31221555
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 77.0 nM 7.11 Inhibition of PTP1B (unknown origin) 32871344
Tyrosine-protein phosphatase non-receptor type 1 Ki = 77.0 nM 7.11 Inhibitory activity against Protein-tyrosine phosphatase 1B 15293983
Receptor-type tyrosine-protein phosphatase alpha Ki = 380.0 nM 6.42 Inhibitory constant against T cell protein tyrosine phosphatase 12877578
Tyrosine-protein phosphatase non-receptor type 2 Ki = 380.0 nM 6.42 Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP) 12749891
Tyrosine-protein phosphatase non-receptor type 2 Ki = 380.0 nM 6.42 Inhibition of TCPTP (unknown origin) using pNPP as substrate by colorimetric met... 31221555
Unchecked Ki = 8750.0 nM 5.06 Inhibition of LAR (leukocyte common antigen-related) phosphatase 12749891
Unchecked Ki = 73170.0 nM 4.14 Inhibition of SHP-2 phosphatase 12749891

Literature References

PubMed DOI Target Context # Activities
12749891 10.1016/s0960-894x(03)00302-0 Unchecked 2
12877578 10.1021/jm034088d Tyrosine-protein phosphatase non-receptor type 1 1
12877578 10.1021/jm034088d Receptor-type tyrosine-protein phosphatase alpha 1
12749891 10.1016/s0960-894x(03)00302-0 Tyrosine-protein phosphatase non-receptor type 1 1
12749891 10.1016/s0960-894x(03)00302-0 Tyrosine-protein phosphatase non-receptor type 2 1
12749891 10.1016/s0960-894x(03)00302-0 Receptor-type tyrosine-protein phosphatase C 1
12749891 10.1016/s0960-894x(03)00302-0 M-phase inducer phosphatase 3 1
15293983 10.1021/jm030629n Tyrosine-protein phosphatase non-receptor type 1 1
19385614 10.1021/jm801444x Tyrosine-protein phosphatase non-receptor type 1 1
31221555 10.1016/j.bmcl.2019.06.011 Tyrosine-protein phosphatase non-receptor type 1 1
31221555 10.1016/j.bmcl.2019.06.011 Tyrosine-protein phosphatase non-receptor type 2 1
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine