Compound Detail
CHEMBL1506885
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Basic Information
| ChEMBL ID | CHEMBL1506885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTRXWCLQFAZHGP-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.52
ALogP
6
HBA
1
HBD
71.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.01
IC50 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca... | 26774038 |
| ATP-dependent translocase ABCB1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM eff... | 26774038 |
| Multidrug resistance-associated protein 1 | EC50 | = | 9800.0 | nM | 5.01 | Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells... | 25311564 |
| Unchecked | EC50 | = | 18400.0 | nM | 4.74 | Modulation of P-gp mediated drug efflux in human MES-SA cells assessed as accumu... | 25311564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 3 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | Unchecked | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | Multidrug resistance-associated protein 1 | 1 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | ADMET | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ADMET | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine