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Compound Detail

CHEMBL396554

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CC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396554
Phase Preclinical
Structure Type MOL
InChI Key BUFGKAAYFGVTPN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
3.76
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21BrN2O6S
MW 497.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.72 6.72 190.0 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 = 190.0 nM 6.72 Inhibition of human recombinant PTP1B 17705360

Literature References

PubMed DOI Target Context # Activities
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine