Compound Detail
CHEMBL3352974
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Basic Information
| ChEMBL ID | CHEMBL3352974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXTAZAIAWNTXFO-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
4.17
ALogP
5
HBA
0
HBD
61.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.27
EC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.27 | 5.85 | 534.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.05 | 6.05 | 890.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI/ADR-RES | IC50 | = | 534.0 | nM | 6.27 | Reversal of P-gp mediated multidrug resistance in doxorubicin-resistant human MC... | 38364715 |
| Unchecked | EC50 | = | 890.0 | nM | 6.05 | Inhibition of P-gp in human MCF7/ADR cells assessed as cell viability after 48 h... | 29656198 |
| ATP-dependent translocase ABCB1 | EC50 | = | 910.0 | nM | 6.04 | Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
| NCI/ADR-RES | IC50 | = | 944.0 | nM | 6.03 | Cytotoxicity against DOX-resistant human MCF7/ADR cells assessed as doxorubicin ... | 36645980 |
| NCI/ADR-RES | IC50 | = | 5560.0 | nM | 5.25 | Cytotoxicity against human MCF7ADR cells assessed as doxorubicin IC50 at 5 uM in... | 37229830 |
| ATP-dependent translocase ABCB1 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold b... | 33725657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656198 | 10.1016/j.ejmech.2018.04.012 | Unchecked | 3 |
| 36645980 | 10.1016/j.ejmech.2023.115092 | NCI/ADR-RES | 3 |
| 38364715 | 10.1016/j.ejmech.2024.116207 | NCI/ADR-RES | 3 |
| 37229830 | 10.1016/j.ejmech.2023.115462 | NCI/ADR-RES | 3 |
| 25379609 | 10.1021/jm501640e | Multidrug resistance-associated protein 1 | 1 |
| 25379609 | 10.1021/jm501640e | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 25379609 | 10.1021/jm501640e | ADMET | 1 |
| 29656198 | 10.1016/j.ejmech.2018.04.012 | NCI/ADR-RES | 1 |
| 33725657 | 10.1016/j.ejmech.2021.113336 | ATP-dependent translocase ABCB1 | 1 |
| 33725657 | 10.1016/j.ejmech.2021.113336 | MCF7 | 1 |
| 33725657 | 10.1016/j.ejmech.2021.113336 | NCI/ADR-RES | 1 |
| 36645980 | 10.1016/j.ejmech.2023.115092 | MCF7 | 1 |
| 38364715 | 10.1016/j.ejmech.2024.116207 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine