Compound Detail
CHEMBL421980
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
Basic Information
| ChEMBL ID | CHEMBL421980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSFNWCVLEHOTNA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
4.21
ALogP
7
HBA
0
HBD
59.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
IC50 2 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.52 | 5.52 | 3010.0 | 1 |
| EMT6 CHEMBL614294 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by a... | 11844674 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1070.0 | nM | 5.97 | Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pg... | 11844674 |
| Unchecked | EC50 | = | 3010.0 | nM | 5.52 | Compound was evaluated for its inhibitory activity against multidrug resistance ... | 11844674 |
| EMT6 | EC50 | = | 3300.0 | nM | 5.48 | Compound was evaluated for its inhibitory activity against P-glycoprotein (Pgp) ... | 11844674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844674 | 10.1016/s0960-894x(01)00804-6 | ATP-dependent translocase ABCB1 | 1 |
| 11844674 | 10.1016/s0960-894x(01)00804-6 | Multidrug resistance-associated protein 1 | 1 |
| 11844674 | 10.1016/s0960-894x(01)00804-6 | EMT6 | 1 |
| 11844674 | 10.1016/s0960-894x(01)00804-6 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine