Compound Detail
CHEMBL554342
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C=C(Br)C(=O)Nc1ccc2oc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=N)N)n(C)c5)n(C)c4)n(C)c3)cc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL554342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAGKBSTZCSZYNJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195343 |
| Active Moiety | CHEMBL1195343 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
745.6
MW (Da)
4.11
ALogP
10
HBA
7
HBD
223.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.38 | 8.8367 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.42 | nM | 9.38 | Inhibition of growth in L1210 leukemia cells resistant to doxorubicin(DX). | 10893305 |
| L1210 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of growth in L1210 leukemia cells resistant to Tallimustine. | 10893305 |
| L1210 | IC50 | = | 6.1 | nM | 8.21 | In vitro antitumor activity evaluated against L1210 murine leukemia cell line | 10893305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893305 | 10.1021/jm9911229 | L1210 | 7 |
Data from ChEMBL 36 via Core Engine