Compound Detail
CHEMBL545616
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C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(=N/C)NC)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL545616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMCRTIWLZQATNM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194103 |
| Active Moiety | CHEMBL1194103 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
736.6
MW (Da)
3.01
ALogP
10
HBA
6
HBD
189.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1.86 | nM | 8.73 | In vitro test for cytotoxicity against L1210 murine leukemia cells | 15115402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10866398 | 10.1016/s0960-894x(00)00205-5 | Mus musculus | 2 |
| 15115402 | 10.1021/jm031051k | L1210 | 1 |
| 10866398 | 10.1016/s0960-894x(00)00205-5 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine