Compound Detail
CHEMBL4797178
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4797178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTRMJKQOUKCMMD-MIAKESKMSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.73
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.1 | 8.25 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.057 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.7943 | nM | 9.1 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 39.81 | nM | 7.4 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 3 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 2 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine