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Compound Detail

CHEMBL140120

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O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140120
Phase Preclinical
Structure Type MOL
InChI Key ZIMJSFGMHLCHIV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.07
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O5S
MW 374.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

Ki 9 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.57 6.07 270.0 5
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 5.14 5.14 7200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.4 mL.min-1.kg-1 -
F 13.0 % Eutheria
T1/2 2.817 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 270.0 nM 6.57 Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP... 12238924
Tyrosine-protein phosphatase non-receptor type 1 Ki = 270.0 nM 6.57 Inhibition of human recombinant PTP1B (1 to 321 residues) catalytic domain expre... 27353889
Tyrosine-protein phosphatase non-receptor type 1 Ki = 270.0 nM 6.57 Inhibition of PTP1B (unknown origin) assessed as inhibition constant 32871344
Tyrosine-protein phosphatase non-receptor type 1 Ki = 3200.0 nM 5.5 Inhibition of human recombinant Protein-tyrosine phosphatase 1B. 12238924
Tyrosine-protein phosphatase non-receptor type 1 Ki = 7200.0 nM 5.14 Inhibition of human recombinant Protein-tyrosine phosphatase 1B. 12238924
Tyrosine-protein phosphatase non-receptor type 2 Ki = 7200.0 nM 5.14 Inhibition of recombinant TCPTP (unknown origin) at pH 7 27353889

Literature References

PubMed DOI Target Context # Activities
12238924 10.1021/jm0209026 ADMET 4
12238924 10.1021/jm0209026 Tyrosine-protein phosphatase non-receptor type 1 3
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase alpha 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase F 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase C 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
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1
32871344 10.1016/j.ejmech.2020.112742 Unchecked 1

Data from ChEMBL 36 via Core Engine