Compound Detail
CHEMBL1079330
SIMILAN A Enter ChEMBL ID:
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CO[C@@H]1c2occc2[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1079330 |
| Name | SIMILAN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRMQROGLXJNWRO-WOHKTHDMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
6.68
ALogP
3
HBA
1
HBD
42.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against human MDA-MB-231 cells | 19788270 |
| T47D | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against human T47D cells | 19788270 |
| KB | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human KB cells | 19788270 |
| NON-PROTEIN TARGET | IC50 | = | 90000.0 | nM | 4.05 | Cytotoxicity against human HuCCa1 cells | 19788270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19788270 | 10.1021/np900267v | NON-PROTEIN TARGET | 1 |
| 19788270 | 10.1021/np900267v | KB | 1 |
| 19788270 | 10.1021/np900267v | HeLa | 1 |
| 19788270 | 10.1021/np900267v | MDA-MB-231 | 1 |
| 19788270 | 10.1021/np900267v | T47D | 1 |
| 19788270 | 10.1021/np900267v | NCI-H69 | 1 |
Data from ChEMBL 36 via Core Engine