Compound Detail
CHEMBL556031
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C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL556031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFLFXMYCMOBTCC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196167 |
| Active Moiety | CHEMBL1196167 |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
708.6
MW (Da)
2.70
ALogP
10
HBA
7
HBD
215.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.38 | 8.5171 | 0.4 | 7 |
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 | = | 1.05 | nM | 8.98 | Cytotoxicity was determined after 48 hr of continuous exposure against L1210 mur... | 15115402 |
| L1210 | IC50 | = | 3.45 | nM | 8.46 | Cytotoxicity was determined after 48 hr of continuous exposure against L1210 mur... | 15115402 |
| L1210 | IC50 | = | 6.3 | nM | 8.2 | In vitro antitumor activity evaluated against L1210 murine leukemia cell line | 10893305 |
| L1210 | IC50 | = | 6.3 | nM | 8.2 | In vitro test for cytotoxicity against L1210 murine leukemia cells | 15115402 |
| L1210 | IC50 | = | 6.3 | nM | 8.2 | In vitro cytotoxicity against L1210 murine leukemia cells after 48 hr of continu... | 12031321 |
| L1210 | IC50 | = | 6.3 | nM | 8.2 | In vitro cytotoxicity was measured after 48 hr of exposure against L1210 murine ... | 10866397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893305 | 10.1021/jm9911229 | L1210 | 9 |
| 15115402 | 10.1021/jm031051k | L1210 | 5 |
| - | 10.1016/S0960-894X(01)80515-1 | L1210 | 4 |
| 10866398 | 10.1016/s0960-894x(00)00205-5 | Mus musculus | 2 |
| - | 10.1016/0960-894X(96)00204-1 | Mus musculus | 2 |
| 10866397 | 10.1016/s0960-894x(00)00204-3 | Mus musculus | 2 |
| - | 10.1016/S0960-894X(01)80515-1 | Mus musculus | 1 |
| 15115402 | 10.1021/jm031051k | Mus musculus | 1 |
| 15115402 | 10.1021/jm031051k | Caco-2 | 1 |
| 10866398 | 10.1016/s0960-894x(00)00205-5 | L1210 | 1 |
| - | 10.1016/0960-894X(96)00204-1 | L1210 | 1 |
| 12031321 | 10.1016/s0960-894x(02)00177-4 | L1210 | 1 |
| 12031321 | 10.1016/s0960-894x(02)00177-4 | Mus musculus | 1 |
| 12031321 | 10.1016/s0960-894x(02)00177-4 | Caco-2 | 1 |
| 10866397 | 10.1016/s0960-894x(00)00204-3 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine