Compound Detail
CHEMBL138662
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Basic Information
| ChEMBL ID | CHEMBL138662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIPIMPITDGVGQS-BJMVGYQFSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
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 6 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.95 | 5.73 | 1130.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.95 | 4.95 | 11300.0 | 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 | = | 1130.0 | nM | 5.95 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3090.0 | nM | 5.51 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| HCT-116 | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human HCT116 cells | 17804245 |
| MCF7 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against human MCF7 cells | 17804245 |
| ADMET | IC50 | = | 11300.0 | nM | 4.95 | Antiproliferative activity against human CCL186 cells | 17804245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804245 | 10.1016/j.bmc.2007.07.042 | MCF7 | 2 |
| 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 |
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 1 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | ADMET | 1 |
| 17964170 | 10.1016/j.bmc.2007.10.006 | ATP-dependent translocase ABCB1 | 1 |
| 17964170 | 10.1016/j.bmc.2007.10.006 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 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