Compound Detail
CHEMBL601534
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COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.Cl
Basic Information
| ChEMBL ID | CHEMBL601534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFPGJACKHKXGBH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1198334 |
| Active Moiety | CHEMBL1198334 |
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.86
ALogP
8
HBA
1
HBD
72.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.17
EC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.17 | 6.04 | 68.0 | 4 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.16 | 6.16 | 691.5 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.0 | 5.9475 | 997.0 | 4 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.44 | 5.44 | 3668.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.36 | 5.36 | 4416.4 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.34 | 5.34 | 4594.8 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.92 | 4.92 | 12027.2 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.84 | 4.84 | 14491.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine