Compound Detail
CHEMBL501192
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COc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
Basic Information
| ChEMBL ID | CHEMBL501192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZLDJQBAQHBREM-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.75
ALogP
9
HBA
0
HBD
87.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.8 | 7.03 | 16.0 | 5 |
| P388 CHEMBL389 | IC50 | 7.68 | 6.66 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 16.0 | nM | 7.8 | Cytotoxicity against human KB3-1 cells after 4 days by MTT assay | 18676151 |
| P388 | IC50 | = | 21.0 | nM | 7.68 | Cytotoxicity against mouse P388 cells after 4 days by MTT assay | 18676151 |
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... | 18676151 |
| NON-PROTEIN TARGET | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay | 18676151 |
| NON-PROTEIN TARGET | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... | 18676151 |
| P388 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... | 18676151 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human camptothecin-resistant CPT-K5 cells after 4 days by M... | 18676151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18676151 | 10.1016/j.bmc.2008.06.046 | NON-PROTEIN TARGET | 5 |
| 18676151 | 10.1016/j.bmc.2008.06.046 | P388 | 2 |
| 18676151 | 10.1016/j.bmc.2008.06.046 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine