Compound Detail
CHEMBL545422
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Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(SCCCl)cc4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
Basic Information
| ChEMBL ID | CHEMBL545422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTWWTYJXINGCOC-MLBSPLJJSA-N |
| Parent Compound | CHEMBL1193934 |
| Active Moiety | CHEMBL1193934 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
678.2
MW (Da)
4.25
ALogP
9
HBA
6
HBD
181.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.9 | nM | 9.05 | In vitro cytotoxicity against L1210 murine leukemia cells | 10937717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937717 | 10.1016/s0960-894x(00)00295-x | L1210 | 1 |
Data from ChEMBL 36 via Core Engine