Compound Detail
CHEMBL1627442
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Basic Information
| ChEMBL ID | CHEMBL1627442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZGPTTWIZTVHKE-BKRJIHRRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
4.01
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Tubulin CHEMBL2111464 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 120.0 | nM | 6.92 | Inhibitory concentration required against growth of HUVEC cancer cell line | 15456256 |
| MDA-MB-231 | IC50 | = | 550.0 | nM | 6.26 | Inhibitory concentration against growth of MDA-MB-231 cancer cell line | 15456256 |
| Tubulin | IC50 | = | 660.0 | nM | 6.18 | Inhibition of polymerization of purified bovine tubulin | 10882369 |
| Tubulin beta chain | IC50 | = | 910.0 | nM | 6.04 | In vitro inhibition of tubulin polymerization. | 7783135 |
| Tubulin | IC50 | = | 1300.0 | nM | 5.89 | Evaluated for inhibition of tubulin polymerization. | 9240348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882369 | 10.1021/jm0001119 | Tubulin | 3 |
| 7783135 | 10.1021/jm00012a003 | Tubulin beta chain | 2 |
| 7783135 | 10.1021/jm00012a003 | Estrogen receptor | 2 |
| 9240348 | 10.1021/jm9700833 | Tubulin beta chain | 1 |
| 7783135 | 10.1021/jm00012a003 | OVCAR-3 | 1 |
| 7783135 | 10.1021/jm00012a003 | UACC-62 | 1 |
| 15456256 | 10.1021/jm049647a | HUVEC | 1 |
| 7783135 | 10.1021/jm00012a003 | HCT-116 | 1 |
| 7783135 | 10.1021/jm00012a003 | HOP-62 | 1 |
| 10882369 | 10.1021/jm0001119 | Cell line | 1 |
| 9240348 | 10.1021/jm9700833 | Estrogen receptor | 1 |
| 9240348 | 10.1021/jm9700833 | HOP-62 | 1 |
| 9240348 | 10.1021/jm9700833 | Tubulin | 1 |
| 9240348 | 10.1021/jm9700833 | Panel (Carcinoma cell lines) | 1 |
| 9240348 | 10.1021/jm9700833 | MDA-MB-435 | 1 |
| 9240348 | 10.1021/jm9700833 | DU-145 | 1 |
| 9240348 | 10.1021/jm9700833 | SN12C | 1 |
| 9240348 | 10.1021/jm9700833 | OVCAR-3 | 1 |
| 9240348 | 10.1021/jm9700833 | UACC-62 | 1 |
| 9240348 | 10.1021/jm9700833 | SF-539 | 1 |
Data from ChEMBL 36 via Core Engine