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Compound Detail

CHEMBL3343064

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CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343064
Phase Preclinical
Structure Type MOL
InChI Key JJBKRWWJHLKUEK-DFHVBEEKSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.8
MW (Da)
8.28
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H52O3
MW 484.77
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.05

Activity Summary

IC50 4 meas. best 5.28
Ki 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.32 5.32 4800.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.28 5.28 5300.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.79 4.555 16400.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.58 4.58 26000.0 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 = 4800.0 nM 5.32 Non-competitive inhibition of purified human GST-tagged PTP-1B using p-nitrophen... 25264584
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5300.0 nM 5.28 Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as s... 25264584
Low molecular weight phosphotyrosine protein phosphatase IC50 = 16400.0 nM 4.79 Inhibition of human LMW-PTP IF1 using p-nitrophenylphosphate as substrate by spe... 25264584
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 26000.0 nM 4.58 Inhibition of TC-PTP (unknown origin) using p-nitrophenylphosphate as substrate ... 25264584
Low molecular weight phosphotyrosine protein phosphatase IC50 = 47400.0 nM 4.32 Inhibition of human LMW-PTP IF2 using p-nitrophenylphosphate as substrate by spe... 25264584

Literature References

PubMed DOI Target Context # Activities
25264584 10.1016/j.ejmech.2014.09.036 Tyrosine-protein phosphatase non-receptor type 1 4
25264584 10.1016/j.ejmech.2014.09.036 Low molecular weight phosphotyrosine protein phosphatase 2
25264584 10.1016/j.ejmech.2014.09.036 Rattus norvegicus 2
25264584 10.1016/j.ejmech.2014.09.036 Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine