Compound Detail
CHEMBL37931
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc(F)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL37931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAAULQKFYXONRY-NRFANRHFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.38
ALogP
6
HBA
1
HBD
56.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| A549 CHEMBL392 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| BALB/3T3 CHEMBL613876 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.48 | 7.48 | 33.2 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.49 | 5.49 | 3235.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 7.6 | nM | 8.12 | Antiproliferative activity against human LoVo cells assessed as inhibition of ce... | 34592435 |
| A549 | IC50 | = | 9.6 | nM | 8.02 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 34592435 |
| MCF7 | IC50 | = | 11.2 | nM | 7.95 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34592435 |
| BALB/3T3 | IC50 | = | 11.7 | nM | 7.93 | Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit... | 34592435 |
| Unchecked | IC50 | = | 33.2 | nM | 7.48 | Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... | 34592435 |
| Tubulin | IC50 | = | 2300.0 | nM | 5.64 | In vitro inhibition of tubulin polymerization. | 8496915 |
| Tubulin alpha chain | IC50 | = | 3235.94 | nM | 5.49 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34592435 | 10.1016/j.bmcl.2021.128382 | Unchecked | 2 |
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
| 8496915 | 10.1021/jm00062a021 | SR | 1 |
| 8496915 | 10.1021/jm00062a021 | A549 | 1 |
| 8496915 | 10.1021/jm00062a021 | DMS-114 | 1 |
| 8496915 | 10.1021/jm00062a021 | HCT-15 | 1 |
| 8496915 | 10.1021/jm00062a021 | SNB-19 | 1 |
| 8496915 | 10.1021/jm00062a021 | SK-MEL-5 | 1 |
| 8496915 | 10.1021/jm00062a021 | OVCAR | 1 |
| 8496915 | 10.1021/jm00062a021 | NON-PROTEIN TARGET | 1 |
| 8496915 | 10.1021/jm00062a021 | Tubulin | 1 |
| 34592435 | 10.1016/j.bmcl.2021.128382 | A549 | 1 |
| 34592435 | 10.1016/j.bmcl.2021.128382 | MCF7 | 1 |
| 34592435 | 10.1016/j.bmcl.2021.128382 | LoVo | 1 |
| 34592435 | 10.1016/j.bmcl.2021.128382 | BALB/3T3 | 1 |
Data from ChEMBL 36 via Core Engine