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Compound Detail

CHEMBL455357

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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455357
Phase Preclinical
Structure Type MOL
InChI Key FSLPMRQHCOLESF-SFMCKYFRSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.7
MW (Da)
8.02
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O
MW 426.73
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 3.25

Activity Summary

IC50 6 meas. best 4.9
EC50 2 meas. best 4.88
Ki 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.4 5.4 4000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.22 5.22 6000.0 1
ADMET
CHEMBL612558
 IC50 4.9 4.9 12700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.88 4.88 13300.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.71 4.71 19260.0 1
B16
CHEMBL381
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4000.0 nM 5.4 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6000.0 nM 5.22 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
ADMET IC50 = 12700.0 nM 4.9 Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay 15730243
NON-PROTEIN TARGET EC50 = 13300.0 nM 4.88 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ... 27420919
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 19260.0 nM 4.71 Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in E... 29064696
B16 IC50 = 50000.0 nM 4.3 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734

Literature References

PubMed DOI Target Context # Activities
25205188 10.1016/j.bmcl.2014.07.005 HT-29 3
22578462 10.1016/j.bmcl.2012.04.081 Unchecked 3
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
26508549 10.1016/j.bmcl.2015.10.034 Isocitrate dehydrogenase [NADP] cytoplasmic 2
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
12027734 10.1021/np0104673 B16 2
18947904 10.1016/j.ejmech.2008.09.011 Rattus norvegicus 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
15730243 10.1021/np040072u ADMET 1
15730243 10.1021/np040072u NON-PROTEIN TARGET 1
19911773 10.1021/jm900872z Bile acid receptor 1
20371180 10.1016/j.bmcl.2010.03.063 A549 1
20371180 10.1016/j.bmcl.2010.03.063 DNA topoisomerase 2-alpha 1
38600636 10.1021/acs.jnatprod.3c01291 HepG2 1
20371180 10.1016/j.bmcl.2010.03.063 PC-3 1
15165160 10.1021/np0303512 A2780 1
17637068 10.1021/np070038q Unchecked 1

Data from ChEMBL 36 via Core Engine