Compound Detail
CHEMBL552690
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Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
Basic Information
| ChEMBL ID | CHEMBL552690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBZMNBVPWHAVMN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194469 |
| Active Moiety | CHEMBL1194469 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
856.8
MW (Da)
4.93
ALogP
11
HBA
8
HBD
242.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.38 | 8.05 | 0.4 | 3 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| GTPase HRas CHEMBL2167 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
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 |
| Estrogen receptor | IC50 | = | 5.0 | nM | 8.3 | Tested for 50% inhibition of generation of Human estrogen receptor polymerase ch... | 10893305 |
| GTPase HRas | IC50 | = | 15.0 | nM | 7.82 | Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reactio... | 10893305 |
| L1210 | IC50 | = | 1422.0 | nM | 5.85 | 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 |
| 10893305 | 10.1021/jm9911229 | Estrogen receptor | 1 |
| 10893305 | 10.1021/jm9911229 | GTPase HRas | 1 |
Data from ChEMBL 36 via Core Engine