Compound Detail
CHEMBL553022
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COc1cc2c(cc1OCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCC(=N)N)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.Cl
Basic Information
| ChEMBL ID | CHEMBL553022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LICQCBNKUSIFKK-BDQAORGHSA-N |
| Parent Compound | CHEMBL1194630 |
| Active Moiety | CHEMBL1194630 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
2.41
ALogP
10
HBA
5
HBD
198.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.22 | 5.22 | 6000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.3 | 4.3 | 50000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibitory concentration against HIV-1 LTR polymerase chain reaction product | 10602698 |
| Nucleic Acid | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against human estrogen receptor(ER) polymerase chain re... | 10602698 |
| K562 | IC50 | = | 6000.0 | nM | 5.22 | In vitro inhibition of K-562 cell proliferation | 10602698 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory concentration against human c-myc polymerase chain reaction product | 10602698 |
| K562 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human K562 cells | 17081759 |
| Jurkat | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibition of Jurkat cell proliferation | 10602698 |
| Jurkat | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human Jurkat cells | 17081759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10602698 | 10.1021/jm991033w | Jurkat | 1 |
| 10602698 | 10.1021/jm991033w | K562 | 1 |
| 10602698 | 10.1021/jm991033w | Unchecked | 1 |
| 10602698 | 10.1021/jm991033w | Nucleic Acid | 1 |
| 10602698 | 10.1021/jm991033w | Human immunodeficiency virus 1 | 1 |
| 17081759 | 10.1016/j.bmc.2006.07.004 | K562 | 1 |
| 17081759 | 10.1016/j.bmc.2006.07.004 | Jurkat | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine