Compound Detail
CHEMBL4641888
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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4641888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPWBCOAIDJEJNY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
682.7
MW (Da)
6.80
ALogP
7
HBA
0
HBD
94.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL4523444 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammali... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freesty... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammali... | 32088125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32088125 | 10.1016/j.bmc.2020.115376 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 2 |
| 32088125 | 10.1016/j.bmc.2020.115376 | No relevant target | 2 |
| 32088125 | 10.1016/j.bmc.2020.115376 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine