Compound Detail
CHEMBL4474963
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O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cc3[nH]2)c1)N1CC[C@@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL4474963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJZYDCJHXCPUHV-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
5.01
ALogP
3
HBA
2
HBD
73.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 8.19 | 8.19 | 6.5 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.74 | 5.74 | 1840.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.53 | 4.53 | 29600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 0.47 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 6.5 | nM | 8.19 | Antitrypanosomal activity against Trypanosoma brucei BF427 after 48 hrs by Alama... | 30655955 |
| Trypanosoma cruzi | EC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 30655955 |
| Unchecked | EC50 | = | 1840.0 | nM | 5.74 | Cytotoxicity against human CRL8155 cells after 48 hrs by alamar blue assay | 30655955 |
| HepG2 | EC50 | = | 29600.0 | nM | 4.53 | Cytotoxicity against human HepG2 cells after 48 hrs by alamar blue assay | 30655955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655955 | 10.1021/acsmedchemlett.8b00498 | ADMET | 2 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Trypanosoma cruzi | 1 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Trypanosoma brucei | 1 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Unchecked | 1 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine