Compound Detail
CHEMBL595816
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 | CHEMBL595816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLVWDGQCMVBWDD-VMPITWQZSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.48 | 5.3967 | 3280.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3280.0 | nM | 5.48 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 5120.0 | nM | 5.29 | Inhibition of ABCG2 (unknown origin) | 27100033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28256373 | 10.1016/j.bmcl.2017.02.038 | RAW264.7 | 9 |
| 24275249 | 10.1016/j.ejmech.2013.10.073 | Molecular identity unknown | 4 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 31610374 | 10.1016/j.ejmech.2019.111752 | No relevant target | 2 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 1 |
| 20060305 | 10.1016/j.bmc.2009.12.045 | HCT-116 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | ATP-dependent translocase ABCB1 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Multidrug resistance-associated protein 1 | 1 |
| 27100033 | 10.1016/j.ejmech.2016.03.067 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 28242551 | 10.1016/j.ejmech.2017.02.007 | Unchecked | 1 |
| 31610374 | 10.1016/j.ejmech.2019.111752 | Unchecked | 1 |
| 31610374 | 10.1016/j.ejmech.2019.111752 | MCF7 | 1 |
| 31610374 | 10.1016/j.ejmech.2019.111752 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine