Compound Detail
CHEMBL5204000
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CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5204000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVBNVBHUEXMGLN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
5.01
ALogP
7
HBA
2
HBD
82.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.32 | 4830.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.25 | 5.25 | 5580.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.02 | 5.02 | 9510.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.01 | 5.01 | 9650.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.98 | 4.98 | 10580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 41.0 | nM | 7.39 | Negative allosteric modulation activity against human ATX using FS-3 as substrat... | 35436669 |
| MDA-MB-231 | IC50 | = | 4830.0 | nM | 5.32 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 35436669 |
| RAW264.7 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... | 35436669 |
| A549 | IC50 | = | 5580.0 | nM | 5.25 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 35436669 |
| MCF7 | IC50 | = | 9510.0 | nM | 5.02 | Cytotoxicity against human MCF-7 cells assessed as inhibition of cell growth inc... | 35436669 |
| NCI-H2228 | IC50 | = | 9650.0 | nM | 5.01 | Cytotoxicity against human H2228 cells assessed as inhibition of cell growth inc... | 35436669 |
| Hep 3B2 | IC50 | = | 10580.0 | nM | 4.98 | Cytotoxicity against human Hep3B 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