Compound Detail
CHEMBL1224641
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Basic Information
| ChEMBL ID | CHEMBL1224641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEWPBIMTTNBKSR-FCXRPNKRSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
4.19
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.53 | 5.34 | 2970.0 | 2 |
| UACC-62 CHEMBL614610 | IC50 | 5.48 | 5.48 | 3340.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.47 | 5.47 | 3370.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.37 | 5.37 | 4250.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5240.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.16 | 5.16 | 6890.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.12 | 5.12 | 7590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2970.0 | nM | 5.53 | Antitumor activity against human NCI/ADR cells after 48 hrs by SRB assay | 20696583 |
| UACC-62 | IC50 | = | 3340.0 | nM | 5.48 | Antitumor activity against human UACC62 cells after 48 hrs by SRB assay | 20696583 |
| HT-29 | IC50 | = | 3370.0 | nM | 5.47 | Antitumor activity against human HT-29 cells after 48 hrs by SRB assay | 20696583 |
| PC-3 | IC50 | = | 4250.0 | nM | 5.37 | Antitumor activity against human PC3 cells after 48 hrs by SRB assay | 20696583 |
| MCF7 | IC50 | = | 5240.0 | nM | 5.28 | Antitumor activity against human MCF7 cells after 48 hrs by SRB assay | 20696583 |
| NCI-H460 | IC50 | = | 6890.0 | nM | 5.16 | Antitumor activity against human NCI-H460 cells after 48 hrs by SRB assay | 20696583 |
| NON-PROTEIN TARGET | IC50 | = | 7140.0 | nM | 5.15 | Antitumor activity against human 786-O cells after 48 hrs by SRB assay | 20696583 |
| K562 | IC50 | = | 7590.0 | nM | 5.12 | Antitumor activity against human K562 cells after 48 hrs by SRB assay | 20696583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20696583 | 10.1016/j.bmc.2010.07.026 | NON-PROTEIN TARGET | 2 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | UACC-62 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | MCF7 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | NCI-H460 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | K562 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | PC-3 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | OVCAR-3 | 1 |
| 20696583 | 10.1016/j.bmc.2010.07.026 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine