Compound Detail
CHEMBL5086854
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5086854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTXJJFWWNDJDNR-CZRUWHASSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
7.37
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA A receptor alpha-4/beta-3/gamma-2 CHEMBL2111366 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| GABA A receptor alpha-1/beta-1/gamma-2 CHEMBL2111392 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA A receptor alpha-4/beta-3/gamma-2 | IC50 | = | 1000.0 | nM | 6.0 | Negative allosteric modulation activity at human GABAA alpha4beta3gamma2 stably ... | 33949869 |
| GABA A receptor alpha-1/beta-1/gamma-2 | IC50 | = | 1500.0 | nM | 5.82 | Negative allosteric modulation activity at human GABAA alpha1beta1gamma2 stably ... | 33949869 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | IC50 | = | 5500.0 | nM | 5.26 | Negative allosteric modulation activity at human GABAA alpha3beta3gamma2 stably ... | 33949869 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | IC50 | = | 15700.0 | nM | 4.8 | Negative allosteric modulation activity at human GABAA alpha2beta3gamma2 stably ... | 33949869 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | IC50 | = | 19400.0 | nM | 4.71 | Negative allosteric modulation activity at human GABAA alpha5beta3gamma2 stably ... | 33949869 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | IC50 | = | 21000.0 | nM | 4.68 | Negative allosteric modulation activity at human GABAA alpha1beta3gamma2 stably ... | 33949869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33949869 | 10.1021/acs.jmedchem.1c00562 | Unchecked | 22 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | Mus musculus | 5 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA A receptor alpha-1/beta-1/gamma-2 | 1 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA A receptor alpha-4/beta-3/gamma-2 | 1 |
| 33949869 | 10.1021/acs.jmedchem.1c00562 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine