Compound Detail
CHEMBL3416503
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COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3416503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIMMTPFXOMAJTQ-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
625.6
MW (Da)
8.09
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
EC50 1 meas. best 5.35
Kd 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.0067 | 580.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 6.08 | 6.08 | 840.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 580.0 | nM | 6.24 | Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... | 34844141 |
| Unchecked | Kd | = | 840.0 | nM | 6.08 | Binding affinity to recombinant human HSP70 assessed as dissociation constant in... | 34844141 |
| Unchecked | IC50 | = | 970.0 | nM | 6.01 | Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... | 34844141 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of hedgehog signalling in mouse Ptch-KO MEF cells assessed as reducti... | 34844141 |
| Plasmodium falciparum | EC50 | = | 4500.0 | nM | 5.35 | Antimalarial activity against Plasmodium falciparum W2 | 32283298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844141 | 10.1016/j.ejmech.2021.114005 | Unchecked | 5 |
| 27155465 | 10.1016/j.ejmech.2016.04.042 | Unchecked | 2 |
| 25935385 | 10.1016/j.ejmech.2015.04.043 | Unchecked | 1 |
| 35377645 | 10.1021/acs.jmedchem.1c01897 | Unchecked | 1 |
| 32283298 | 10.1016/j.ejmech.2020.112275 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine