Compound Detail
CHEMBL241781
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Basic Information
| ChEMBL ID | CHEMBL241781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVTVRJYQEXYLJX-JXMROGBWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
302.8
MW (Da)
4.25
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.58 | 5.54 | 2630.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.89 | 4.89 | 12800.0 | 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 | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3130.0 | nM | 5.5 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| HCT-116 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human HCT116 cells | 17804245 |
| ADMET | IC50 | = | 12800.0 | nM | 4.89 | Antiproliferative activity against human CCL186 cells | 17804245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804245 | 10.1016/j.bmc.2007.07.042 | HCT-116 | 2 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 22239485 | 10.1021/jm2016073 | MCF7 | 2 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | ADMET | 1 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | MCF7 | 1 |
| 18293907 | 10.1021/jm0708331 | K562 | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | Staphylococcus aureus | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | ADMET | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | Escherichia coli | 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 |
Data from ChEMBL 36 via Core Engine