Compound Detail
CHEMBL505900
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN[C@@H]5C2)OCO4)CCN1C
Basic Information
| ChEMBL ID | CHEMBL505900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKIAZXMDELJIMQ-IZLXSDGUSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
6.53
ALogP
8
HBA
1
HBD
70.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.1 | 6.88 | 79.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 79.0 | nM | 7.1 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 219.0 | nM | 6.66 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| MCF7 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MCF7 cells after 48 hrs by MTS assay | 23621840 |
| HL-60 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HL60 cells after 48 hrs by MTS assay | 23621840 |
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human ECA109 cells after 48 hrs by MTT assay | 23621840 |
| SW480 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human SW480 cells after 48 hrs by MTS assay | 23621840 |
| A549 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human A549 cells after 48 hrs by MTS assay | 23621840 |
| SMMC-7721 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human SMMC7721 cells after 48 hrs by MTS assay | 23621840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8450319 | 10.1021/np50091a005 | Unchecked | 22 |
| 8450319 | 10.1021/np50091a005 | ADMET | 4 |
| 8450319 | 10.1021/np50091a005 | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 23621840 | 10.1021/np400084t | A549 | 1 |
| 23621840 | 10.1021/np400084t | NON-PROTEIN TARGET | 1 |
| 23621840 | 10.1021/np400084t | HL-60 | 1 |
| 23621840 | 10.1021/np400084t | MCF7 | 1 |
| 23621840 | 10.1021/np400084t | SMMC-7721 | 1 |
| 23621840 | 10.1021/np400084t | SW480 | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
| 8450319 | 10.1021/np50091a005 | ZR-75-1 | 1 |
| 8450319 | 10.1021/np50091a005 | LNCaP | 1 |
| 8450319 | 10.1021/np50091a005 | A-431 | 1 |
| 8450319 | 10.1021/np50091a005 | P388 | 1 |
| 8450319 | 10.1021/np50091a005 | KB | 1 |
| 8450319 | 10.1021/np50091a005 | SK-MEL-2 | 1 |
| 8450319 | 10.1021/np50091a005 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine