Compound Detail
CHEMBL3105688
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CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3105688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZRQJICXYQPEQJ-YKEYHJQHSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
6.34
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
EC50 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ghrelin O-acyltransferase CHEMBL1255134 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.86 | 5.86 | 1380.0 | 1 |
| L929 CHEMBL612267 | EC50 | 5.38 | 5.38 | 4150.0 | 1 |
| Ghrelin O-acyltransferase CHEMBL3588729 | IC50 | 5.1 | 5.1 | 8000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ghrelin O-acyltransferase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of mouse GOAT expressed in HEK293FT cells co-expressing pre-proghreli... | - |
| HT-29 | EC50 | = | 1380.0 | nM | 5.86 | Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... | 33248849 |
| L929 | EC50 | = | 4150.0 | nM | 5.38 | Anti-necroptotic activity in mouse L929 cells assessed as inhibition of TNFalpha... | 33248849 |
| Ghrelin O-acyltransferase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction i... | - |
| Ghrelin O-acyltransferase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human GOAT expressed in baculovirus infected sf9 insect cell membr... | 33479618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24388806 | 10.1016/j.bmcl.2013.12.034 | NON-PROTEIN TARGET | 1 |
| 24388806 | 10.1016/j.bmcl.2013.12.034 | RAW264.7 | 1 |
| 24388806 | 10.1016/j.bmcl.2013.12.034 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 33479618 | 10.1039/d0md00210k | Ghrelin O-acyltransferase | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | HT-29 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | L929 | 1 |
Data from ChEMBL 36 via Core Engine