Compound Detail
CHEMBL4781471
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CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4781471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEUKTBHROASCCI-NQUVTRGKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
6.73
ALogP
9
HBA
2
HBD
78.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.14 | 5.14 | 7180.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.96 | 4.96 | 10980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell... | 32535330 |
| MDA-MB-231 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... | 32535330 |
| MCF7 | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 32535330 |
| NCI-H2228 | IC50 | = | 7180.0 | nM | 5.14 | Antiproliferative activity against human NCI-H2228 cells measured after 72 hrs b... | 32535330 |
| A549 | IC50 | = | 10980.0 | nM | 4.96 | Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... | 32535330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32535330 | 10.1016/j.ejmech.2020.112456 | Autotaxin | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | MCF7 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | MDA-MB-231 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | A549 | 1 |
| 32535330 | 10.1016/j.ejmech.2020.112456 | NCI-H2228 | 1 |
Data from ChEMBL 36 via Core Engine