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Compound Detail

CHEMBL457458

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CC1=C[C@H]2[C@@H](CC1)[C@@](C)(N=C=S)CC[C@H]2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457458
Phase Preclinical
Structure Type MOL
InChI Key SRYJMNDTUAKSRD-JJXSEGSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
4.89
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H25NS
MW 263.45
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.96

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 17000.0 nM 4.77 Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 m... 26711144

Literature References

PubMed DOI Target Context # Activities
26711144 10.1016/j.bmcl.2015.12.022 ADMET 2
26711144 10.1016/j.bmcl.2015.12.022 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine