Compound Detail
CHEMBL5083641
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C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL5083641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEJFTXPIKBYXCY-NLRAZLJFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
6.02
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.83
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1480.0 | nM | 5.83 | Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay | 34558909 |
| Hep 3B2 | IC50 | = | 1620.0 | nM | 5.79 | Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay | 34558909 |
| Mahlavu | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay | 34558909 |
| Unchecked | IC50 | = | 6420.0 | nM | 5.19 | Cytotoxicity against human JHH7 cells assessed as cell viability by MTT assay | 34558909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34558909 | 10.1021/acs.jmedchem.1c01036 | Unchecked | 3 |
| 34558909 | 10.1021/acs.jmedchem.1c01036 | Mahlavu | 1 |
| 34558909 | 10.1021/acs.jmedchem.1c01036 | Hep 3B2 | 1 |
| 34558909 | 10.1021/acs.jmedchem.1c01036 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine