Compound Detail
CHEMBL4530425
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COc1ccc(-n2nc(C(=O)Nc3ccc(F)c(Cl)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4530425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZSCQBSQEUBGGV-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.4
MW (Da)
5.67
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Kd 1 meas. best 6.5
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Tubulin CHEMBL2094134 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Tubulin CHEMBL2094134 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Tubulin CHEMBL2111354 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 31536891 |
| Tubulin | Ki | = | 150.0 | nM | 6.82 | Inhibition of [3H] colchicine binding to bovine brain tubulin incubated for 30 m... | 31536891 |
| HL-60 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human HL60 cells assessed as cell growth inhi... | 31536891 |
| Tubulin | Kd | = | 320.0 | nM | 6.5 | Inhibition of [3H] colchicine binding to bovine brain tubulin incubated for 30 m... | 31536891 |
| HepG2 | IC50 | = | 680.0 | nM | 6.17 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 31536891 |
| Tubulin | IC50 | = | 700.0 | nM | 6.16 | Inhibition of porcine brain tubulin polymerization assessed as decrease in fluor... | 31536891 |
| Tubulin | IC50 | = | 2110.0 | nM | 5.68 | Inhibition of [3H] colchicine binding to bovine brain tubulin incubated for 30 m... | 31536891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31536891 | 10.1016/j.ejmech.2019.111697 | Tubulin | 4 |
| 31536891 | 10.1016/j.ejmech.2019.111697 | Tubulin beta | 1 |
| 31536891 | 10.1016/j.ejmech.2019.111697 | MCF7 | 1 |
| 31536891 | 10.1016/j.ejmech.2019.111697 | HL-60 | 1 |
| 31536891 | 10.1016/j.ejmech.2019.111697 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine