Compound Detail
CHEMBL1935207
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Basic Information
| ChEMBL ID | CHEMBL1935207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWDJSQKNDLOBLB-VQHVLOKHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
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 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.11 | 5.035 | 7800.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 4.81 | 4.81 | 15450.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.61 | 4.61 | 24710.0 | 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 | = | 7800.0 | nM | 5.11 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 11040.0 | nM | 4.96 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| HT-29 | IC50 | = | 15450.0 | nM | 4.81 | Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay | - |
| SGC-7901 | IC50 | = | 24710.0 | nM | 4.61 | Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21988173 | 10.1021/jm200946h | RAW264.7 | 2 |
| 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 |
| - | 10.1007/s00044-011-9549-9 | SGC-7901 | 1 |
| - | 10.1007/s00044-011-9549-9 | HT-29 | 1 |
| 35278752 | 10.1016/j.ejmech.2022.114244 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine