Compound Detail
CHEMBL5189914
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CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5189914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLIPDFFYHGAWQE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
6.88
ALogP
6
HBA
2
HBD
79.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| NCI-H1581 CHEMBL1075516 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.13 | 5.13 | 7360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 17.0 | nM | 7.77 | Negative allosteric modulation activity against human ATX using FS-3 as substrat... | 35436669 |
| MDA-MB-231 | IC50 | = | 1580.0 | nM | 5.8 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 35436669 |
| RAW264.7 | IC50 | = | 4580.0 | nM | 5.34 | Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... | 35436669 |
| NCI-H1581 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human NCI-H1581 cells assessed as inhibition of cell growth... | 35436669 |
| MCF7 | IC50 | = | 5320.0 | nM | 5.27 | Cytotoxicity against human MCF-7 cells assessed as inhibition of cell growth inc... | 35436669 |
| NCI-H2228 | IC50 | = | 7360.0 | nM | 5.13 | Cytotoxicity against human H2228 cells assessed as inhibition of cell growth inc... | 35436669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35436669 | 10.1016/j.ejmech.2022.114307 | Autotaxin | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | MCF7 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | MDA-MB-231 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | A549 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | NCI-H1581 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | NCI-H2228 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | Hep 3B2 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine