Compound Detail
CHEMBL4203007
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
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL4203007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCOOUPCIIFDFER-GIICLEHTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
444.7
MW (Da)
7.67
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-crystallin A chain CHEMBL4296283 | EC50 | 7.45 | 7.45 | 35.6 | 1 |
| Alpha-crystallin B chain CHEMBL3621022 | EC50 | 7.24 | 6.375 | 57.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-crystallin A chain | EC50 | = | 35.6 | nM | 7.45 | Induction of redissolving of aggregated alpha-crystallin A Y118D mutant (unknown... | 30153006 |
| Alpha-crystallin B chain | EC50 | = | 57.0 | nM | 7.24 | Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracell... | 30153006 |
| Alpha-crystallin B chain | EC50 | = | 3116.0 | nM | 5.51 | Induction of redissolving of aggregated alpha-crystallin B R120G mutant (unknown... | 30153006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Alpha-crystallin A chain | 13 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Alpha-crystallin B chain | 12 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Beta-crystallin B2 | 8 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Gamma-crystallin C | 8 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Gamma-crystallin D | 8 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | HeLa | 1 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Unchecked | 1 |
| 31902650 | 10.1016/j.bmc.2019.115298 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 31902650 | 10.1016/j.bmc.2019.115298 | Sterol regulatory element-binding protein 1 | 1 |
Data from ChEMBL 36 via Core Engine