Compound Detail
CHEMBL4283519
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4283519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRBVAHJAUKYLQU-WUXMJOGZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.64
ALogP
8
HBA
1
HBD
101.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.47
EC50 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.97 | 6.97 | 107.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.47 | 5.47 | 3370.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 107.0 | nM | 6.97 | Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP... | 30594677 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3370.0 | nM | 5.47 | Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as... | 30594677 |
| Multidrug resistance-associated protein 1 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of ABCC1 in human H96AR cells preincubated for 30 mins followed by ca... | 30594677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 30223117 | 10.1016/j.ejmech.2018.09.016 | Inosine-5'-monophosphate dehydrogenase 2 | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | MDCK-II | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ADMET | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Multidrug resistance-associated protein 1 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ATP-dependent translocase ABCB1 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | A2780 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine