Compound Detail
CHEMBL2181001
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COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cc(F)cc(F)c1)CC2
Basic Information
| ChEMBL ID | CHEMBL2181001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKPMKOKVFSGJNE-NRFANRHFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.80
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.45
Ki 1 meas. best 9.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2111354 | Ki | 9.88 | 9.88 | 0.1 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 7.45 | 7.45 | 35.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.28 | 6.28 | 523.0 | 1 |
| Tubulin CHEMBL2111354 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | Ki | = | 0.1312 | nM | 9.88 | Binding affinity to pig brain tubulin | 23176628 |
| DLD-1 | IC50 | = | 35.2 | nM | 7.45 | Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay | 23176628 |
| HT-29 | IC50 | = | 52.0 | nM | 7.28 | Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay | 23176628 |
| MDA-MB-231 | IC50 | = | 523.0 | nM | 6.28 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23176628 |
| Tubulin | IC50 | = | 2980.0 | nM | 5.53 | 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