Compound Detail
CHEMBL3104526
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O=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3104526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFZYAQGMWSUID-QFIPXVFZSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
5.23
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.15 | 8.075 | 7.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.7 | mL.min-1.kg-1 | Mus musculus |
| F | 64.0 | % | Mus musculus |
| T1/2 | 8.2 | hr | Mus musculus |
| T1/2 | 5.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 7.0 | nM | 8.15 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 10.0 | nM | 8.0 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Catalytic inhibition of Acanthamoeba castellanii CYP51 expressed in Escherichia ... | 38683753 |
| Cytochrome P450 3A4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation o... | 24304150 |
| L6 | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24304150 | 10.1021/jm401610c | Trypanosoma cruzi | 10 |
| 24304150 | 10.1021/jm401610c | Mus musculus | 8 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| 24304150 | 10.1021/jm401610c | Plasma | 2 |
| 38683753 | 10.1021/acs.jmedchem.4c00303 | Unchecked | 1 |
| - | 10.6019/CHEMBL4513149 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513149 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| 24304150 | 10.1021/jm401610c | L6 | 1 |
Data from ChEMBL 36 via Core Engine