Compound Detail
CHEMBL5715246
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CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl
Basic Information
| ChEMBL ID | CHEMBL5715246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CREBMQZPDVWTPT-DGUBOJIQSA-N |
| Parent Compound | CHEMBL3087498 |
| Active Moiety | CHEMBL3087498 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.6
MW (Da)
3.61
ALogP
9
HBA
5
HBD
150.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| FLC clone 745 CHEMBL6066809 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| FLC clone 745 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against mouse FLC clone 745 cells assessed as reduction in cell via... | 33407944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33407944 | 10.1186/s40709-020-00132-3 | FLC clone 745 | 2 |
| 33407944 | 10.1186/s40709-020-00132-3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
Data from ChEMBL 36 via Core Engine