Compound Detail
CHEMBL3818150
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CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCOc4ccc(C[C@H](N)C(=O)O)cc4)c4ccccc34)cc12
Basic Information
| ChEMBL ID | CHEMBL3818150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBYOYODWKQFCFL-UMSFTDKQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
680.9
MW (Da)
5.77
ALogP
9
HBA
3
HBD
132.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Raji CHEMBL614628 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | EC50 | = | 0.8 | nM | 9.1 | Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferat... | 27347360 |
| Raji | EC50 | = | 0.8 | nM | 9.1 | Cytotoxicity against human Raji cells | 34517305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27347360 | 10.1039/c5md00579e | Blood | 3 |
| 27347360 | 10.1039/c5md00579e | Plasma | 3 |
| 27347360 | 10.1039/c5md00579e | Brain | 3 |
| 27347360 | 10.1039/c5md00579e | Liver | 3 |
| 27347360 | 10.1039/c5md00579e | Spleen | 3 |
| 27347360 | 10.1039/c5md00579e | Kidney | 3 |
| 27347360 | 10.1039/c5md00579e | Lung | 3 |
| 27347360 | 10.1039/c5md00579e | Monocarboxylate transporter 1 | 2 |
| 27347360 | 10.1039/c5md00579e | MDA-MB-231 | 1 |
| 27347360 | 10.1039/c5md00579e | Tumor | 1 |
| 34517305 | 10.1016/j.ejmech.2021.113806 | Raji | 1 |
Data from ChEMBL 36 via Core Engine