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Compound Detail

CHEMBL3343062

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343062
Phase Preclinical
Structure Type MOL
InChI Key ODILEFUCNAPKNZ-ZCKFPKQYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

586.9
MW (Da)
9.50
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H54O4
MW 586.86
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.70

Activity Summary

IC50 4 meas. best 5.21
Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.68 5.68 2100.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.21 5.21 6100.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.16 5.035 6900.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.93 4.93 11800.0 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 = 2100.0 nM 5.68 Mixed-type inhibition of purified human GST-tagged PTP-1B using p-nitrophenylpho... 25264584
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6100.0 nM 5.21 Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as s... 25264584
Low molecular weight phosphotyrosine protein phosphatase IC50 = 6900.0 nM 5.16 Inhibition of human LMW-PTP IF1 using p-nitrophenylphosphate as substrate by spe... 25264584
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 11800.0 nM 4.93 Inhibition of TC-PTP (unknown origin) using p-nitrophenylphosphate as substrate ... 25264584
Low molecular weight phosphotyrosine protein phosphatase IC50 = 12300.0 nM 4.91 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 Rattus norvegicus 2
25264584 10.1016/j.ejmech.2014.09.036 Low molecular weight phosphotyrosine protein phosphatase 2
25264584 10.1016/j.ejmech.2014.09.036 Tyrosine-protein phosphatase non-receptor type 2 1
27598238 10.1016/j.ejmech.2016.08.039 Meyerozyma guilliermondii 1

Data from ChEMBL 36 via Core Engine