Compound Detail
CHEMBL523622
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL523622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZCULBURCGAPSF-PQWKYGPVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.06
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.58 | 5.27 | 2600.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.13 | 5.13 | 7400.0 | 2 |
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells by Gri... | 14510614 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 22940448 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP su... | 26960032 |
| RAW264.7 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against LPS-stimulated mouse RAW264.7 cells by Griess method | 14510614 |
| Sterol O-acyltransferase 1 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of rat liver microsomal ACAT | 10425145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14510614 | 10.1021/np020412g | RAW264.7 | 2 |
| 28094185 | 10.1016/j.bmcl.2017.01.007 | Erythrocyte | 2 |
| 10673093 | 10.1016/s0960-894x(99)00658-7 | B103 cell line | 1 |
| 10425145 | 10.1021/np990019j | Sterol O-acyltransferase 1 | 1 |
| 21309591 | 10.1021/np1008202 | NON-PROTEIN TARGET | 1 |
| 22940448 | 10.1016/j.bmcl.2012.08.029 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 26960032 | 10.1021/acs.jnatprod.5b01128 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32141747 | 10.1021/acs.jnatprod.9b01119 | NRK-52E | 1 |
| 29353722 | 10.1016/j.ejmech.2018.01.011 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine