Compound Detail
CHEMBL515325
MAPPAIN Enter ChEMBL ID:
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CC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc(O)c1O
Basic Information
| ChEMBL ID | CHEMBL515325 |
| Name | MAPPAIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJZKDVGLDGLPMB-ZVBRSKEYSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
7.42
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
EC50 2 meas. best 5.27
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| U-87 MG CHEMBL614247 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against multidrug-sensitive human MDA-MB-435 cells by SRB assay | 11170679 |
| SK-OV-3 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against multidrug-sensitive human SKOV3 cells by SRB assay | 11170679 |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against multidrug-resistant human SKVLB1cells by SRB assay | 11170679 |
| Oxysterol-binding protein 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues... | 37795600 |
| U-87 MG | EC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human U87 cells after 72 hrs by MTS assay | 28972755 |
| A549 | EC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 28972755 |
| U-87 MG | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37795600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170679 | 10.1021/np000265r | SK-OV-3 | 1 |
| 11170679 | 10.1021/np000265r | NON-PROTEIN TARGET | 1 |
| 11170679 | 10.1021/np000265r | MDA-MB-435 | 1 |
| 28972755 | 10.1021/acs.jnatprod.7b00409 | A549 | 1 |
| 28972755 | 10.1021/acs.jnatprod.7b00409 | U-87 MG | 1 |
| 37795600 | 10.1021/acs.jmedchem.3c01298 | U-87 MG | 1 |
| 37795600 | 10.1021/acs.jmedchem.3c01298 | A549 | 1 |
| 37795600 | 10.1021/acs.jmedchem.3c01298 | Oxysterol-binding protein 1 | 1 |
Data from ChEMBL 36 via Core Engine