Compound Detail
CHEMBL3087498
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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
Basic Information
| ChEMBL ID | CHEMBL3087498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQCKJUKAQJINMK-HUBRGWSESA-N |
4
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
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
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.52
Kd 4 meas. best 10.25
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Kd | 10.25 | 10.23 | 0.1 | 3 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.52 | 9.042 | 0.3 | 5 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.58 | 7.3233 | 2.6 | 3 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.2 | 5.2 | 6300.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.05 | 4.745 | 8830.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine