Compound Detail
CHEMBL29350
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COc1ccc2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6ccc(OC)cc6nc45)c3nc2c1
Basic Information
| ChEMBL ID | CHEMBL29350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXROHBZACNSNBE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
617.7
MW (Da)
4.77
ALogP
9
HBA
2
HBD
131.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| P388 CHEMBL389 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lewis lung carcinoma cell line | IC50 | = | 24.0 | nM | 7.62 | Inhibitory activity against Murine Lewis lung carcinoma cells | 10753472 |
| Jurkat | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against wild-type human Jurkat leukemia cells | 10753472 |
| P388 | IC50 | = | 75.0 | nM | 7.12 | Inhibitory activity against Murine P388 leukemia cells | 10753472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10753472 | 10.1021/jm990423f | P388 | 1 |
| 10753472 | 10.1021/jm990423f | Lewis lung carcinoma cell line | 1 |
| 10753472 | 10.1021/jm990423f | Jurkat | 1 |
| 10753472 | 10.1021/jm990423f | MCF7 | 1 |
| 10753472 | 10.1021/jm990423f | NCI/ADR-RES | 1 |
| 10753472 | 10.1021/jm990423f | CAKI-1 | 1 |
| 10753472 | 10.1021/jm990423f | SK-OV-3 | 1 |
| 10753472 | 10.1021/jm990423f | HT-29 | 1 |
| 10753472 | 10.1021/jm990423f | HCT-116 | 1 |
| 10753472 | 10.1021/jm990423f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine