Compound Detail
CHEMBL555161
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C=C(Br)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)n(C)c2)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL555161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHKWJHZIAKGDKN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195691 |
| Active Moiety | CHEMBL1195691 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
709.6
MW (Da)
2.10
ALogP
11
HBA
7
HBD
228.0
PSA (Ų)
0.07
QED
3
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 | 8.5433 | 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 | = | 46.9 | nM | 7.33 | 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 |
| - | 10.1016/0960-894X(96)00204-1 | Mus musculus | 2 |
| - | 10.1016/0960-894X(96)00204-1 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine