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Compound Detail

CHEMBL243942

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CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243942
Phase Preclinical
Structure Type MOL
InChI Key OSQARHVGUZHHGT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
6.36
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28BrNO5S
MW 510.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 7.58 7.51 26.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 7.58 7.51 26.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 2 Ki = 26.0 nM 7.58 Inhibition of human recombinant TCPTP 17705360
Tyrosine-protein phosphatase non-receptor type 1 Ki = 26.0 nM 7.58 Inhibition of PTPN1 19810703
Tyrosine-protein phosphatase non-receptor type 1 Ki = 36.0 nM 7.44 Inhibition of human recombinant PTP1B 17705360
Tyrosine-protein phosphatase non-receptor type 2 Ki = 36.0 nM 7.44 Inhibition of PTPN2 19810703

Literature References

PubMed DOI Target Context # Activities
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 1 1
17705360 10.1021/jm0702478 Receptor-type tyrosine-protein phosphatase C 1
17705360 10.1021/jm0702478 Receptor-type tyrosine-protein phosphatase F 1
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 2 1
17705360 10.1021/jm0702478 Unchecked 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 1 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 2 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase C 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine