Compound Detail
CHEMBL4071162
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Basic Information
| ChEMBL ID | CHEMBL4071162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGNCXDZSPQUNOD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
4.44
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.32 | 5.32 | 4780.0 | 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 | EC50 | = | 50.0 | nM | 7.3 | Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... | 28471656 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 28471656 |
| ATP-dependent translocase ABCB1 | IC50 | = | 4780.0 | nM | 5.32 | Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM ... | 28471656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28471656 | 10.1021/acs.jmedchem.7b00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | ATP-dependent translocase ABCB1 | 2 |
Data from ChEMBL 36 via Core Engine