Compound Detail
CHEMBL3629567
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O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL3629567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTJXXDVLDUKYHV-LJAQVGFWSA-N |
9
Targets
14
Activities
3
Assay Types
10
PK Parameters
18
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
6.72
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.0
IC50 4 meas. best 9.1
Kd 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 9.0 | 8.91 | 1.0 | 2 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 8.17 | 8.17 | 6.8 | 1 |
| Putative lanosterol 14-alpha-demethylase CHEMBL4295531 | Kd | 8.08 | 8.08 | 8.4 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3849 | Kd | 7.05 | 7.05 | 90.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.23 | 4.885 | 5940.0 | 2 |
| MCF7 CHEMBL387 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3849 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 145.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 55.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 24000.0 | nM | Mus musculus |
| T1/2 | 0.7 | hr | Homo sapiens |
| T1/2 | 2.633 | hr | Rattus norvegicus |
| T1/2 | 0.6333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine