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Compound Detail

CHEMBL325029

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C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325029
Phase Preclinical
Structure Type MOL
InChI Key JTJBRKLISQICDU-DEOSSOPVSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

677.7
MW (Da)
3.43
ALogP
10
HBA
5
HBD
218.1
PSA (Ų)
0.06
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H35N3O12
MW 677.66
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.41

Activity Summary

Ki 10 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.92 6.916 120.0 5
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 6.33 6.33 470.0 1
Receptor-type tyrosine-protein phosphatase alpha
CHEMBL3918
 Ki 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 Ki 4.48 4.48 33000.0 1
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 Ki 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 120.0 nM 6.92 Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determi... 12877578
Tyrosine-protein phosphatase non-receptor type 1 Ki = 120.23 nM 6.92 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 120.0 nM 6.92 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 120.0 nM 6.92 Inhibition of human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21... 27353889
Tyrosine-protein phosphatase non-receptor type 1 Ki = 125.89 nM 6.9 Inhibition of PTP1B 19385614
Receptor-type tyrosine-protein phosphatase alpha Ki = 470.0 nM 6.33 Inhibitory constant against T cell protein tyrosine phosphatase 12877578
Tyrosine-protein phosphatase non-receptor type 2 Ki = 470.0 nM 6.33 Inhibition of TCPTP (unknown origin) 27353889
Unchecked Ki = 33000.0 nM 4.48 Inhibitory activity against Leukocyte antigen related Tyrosine Phosphatase (Rece... 12877578
Receptor-type tyrosine-protein phosphatase F Ki = 96000.0 nM 4.02 Inhibitory activity against SH-domain containing phosphotyrosine phosphatase-2 (... 12877578

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9365-7 Tyrosine-protein phosphatase non-receptor type 1 2
12877578 10.1021/jm034088d Tyrosine-protein phosphatase non-receptor type 1 1
12877578 10.1021/jm034088d Receptor-type tyrosine-protein phosphatase alpha 1
12877578 10.1021/jm034088d Unchecked 1
12877578 10.1021/jm034088d Receptor-type tyrosine-protein phosphatase F 1
12877578 10.1021/jm034088d Receptor-type tyrosine-protein phosphatase C 1
12877578 10.1021/jm034088d M-phase inducer phosphatase 3 1
12877578 10.1021/jm034088d Protein phosphatase 3 catalytic subunit alpha 1
19385614 10.1021/jm801444x Tyrosine-protein phosphatase non-receptor type 1 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 1 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 2 1
27353889 10.1016/j.bmc.2016.06.035 Unchecked 1

Data from ChEMBL 36 via Core Engine