Compound Detail
CHEMBL4786467
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Basic Information
| ChEMBL ID | CHEMBL4786467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOGGBVNCVONHHC-RVDMUPIBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
3.79
ALogP
6
HBA
1
HBD
65.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
EC50 1 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.0 | 6.24 | 100.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.49 | 6.49 | 327.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human HCT-116 cells assessed as cell viability measured as ... | 37847948 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ABCG2 (unknown origin) by microplate reader analysis | 35483322 |
| ATP-dependent translocase ABCB1 | EC50 | = | 327.0 | nM | 6.49 | Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... | 32105979 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3345.0 | nM | 5.48 | Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... | 32105979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32105979 | 10.1016/j.ejmech.2020.112133 | ATP-dependent translocase ABCB1 | 4 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Multidrug resistance-associated protein 1 | 2 |
| 35483322 | 10.1016/j.ejmech.2022.114346 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 37847948 | 10.1016/j.bmc.2023.117486 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine