Compound Detail
CHEMBL4463939
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COc1ccccc1NC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(F)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL4463939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOFWWLNYHNJRJQ-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.9
MW (Da)
5.01
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Kd 1 meas. best 6.27
Ki 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tubulin CHEMBL2094134 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Tubulin CHEMBL2094134 | Kd | 6.27 | 6.27 | 540.0 | 1 |
| Tubulin CHEMBL2111354 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.45 | 5.45 | 3580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human HL60 cells assessed as cell growth inhi... | 31536891 |
| Tubulin | Ki | = | 260.0 | nM | 6.58 | Inhibition of [3H] colchicine binding to bovine brain tubulin incubated for 30 m... | 31536891 |
| HepG2 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 31536891 |
| Tubulin | Kd | = | 540.0 | nM | 6.27 | Inhibition of [3H] colchicine binding to bovine brain tubulin incubated for 30 m... | 31536891 |
| Tubulin | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of porcine brain tubulin polymerization assessed as decrease in fluor... | 31536891 |
| MCF7 | IC50 | = | 1510.0 | nM | 5.82 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 31536891 |
| Tubulin | IC50 | = | 3580.0 | nM | 5.45 | 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 | HepG2 | 10 |
| 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 |
Data from ChEMBL 36 via Core Engine