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Compound Detail

CHEMBL214912

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CC1(C)CC(Nc2ccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)cc2)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214912
Phase Preclinical
Structure Type MOL
InChI Key CIJWJTCAZDLUFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 -0.38

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.6 6.6 250.0 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 = 250.0 nM 6.6 Inhibition of PTP1B 16806920

Literature References

PubMed DOI Target Context # Activities
16806920 10.1016/j.bmcl.2006.06.051 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine