Compound Detail
CHEMBL2181004
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COc1ccc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc1
Basic Information
| ChEMBL ID | CHEMBL2181004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJGLXFLBTQFCJO-QFIPXVFZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.53
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Ki 1 meas. best 10.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2111354 | Ki | 10.34 | 10.34 | 0.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 7.8 | 7.8 | 15.7 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Tubulin CHEMBL2111354 | IC50 | 5.19 | 5.19 | 6490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | Ki | = | 0.04603 | nM | 10.34 | Binding affinity to pig brain tubulin | 23176628 |
| DLD-1 | IC50 | = | 15.7 | nM | 7.8 | Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay | 23176628 |
| HT-29 | IC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay | 23176628 |
| MDA-MB-231 | IC50 | = | 93.0 | nM | 7.03 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23176628 |
| Tubulin | IC50 | = | 6490.0 | nM | 5.19 | Binding affinity to pig brain tubulin polymerization measured every 1 mins of 60... | 23176628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23176628 | 10.1021/jm301151t | Tubulin | 2 |
| 23176628 | 10.1021/jm301151t | MDA-MB-231 | 1 |
| 23176628 | 10.1021/jm301151t | HT-29 | 1 |
| 23176628 | 10.1021/jm301151t | DLD-1 | 1 |
Data from ChEMBL 36 via Core Engine