Compound Detail
CHEMBL4780733
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Cc1[nH]c2cc(F)c(N3CCC(C(=O)N4CCOCC4)CC3)cc2c1/C=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1
Basic Information
| ChEMBL ID | CHEMBL4780733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZARRRYJLAUMVRN-KVAAJVFYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
5.27
ALogP
8
HBA
2
HBD
109.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.43 | 5.43 | 3670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 104.0 | nM | 6.98 | Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell... | 32535330 |
| MCF7 | IC50 | = | 1670.0 | nM | 5.78 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 32535330 |
| MDA-MB-231 | IC50 | = | 3670.0 | nM | 5.43 | Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... | 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