Compound Detail
CHEMBL3330501
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Basic Information
| ChEMBL ID | CHEMBL3330501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRYAVNFMTHEFIK-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.0
MW (Da)
6.35
ALogP
9
HBA
1
HBD
101.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.25 | 3990.0 | 2 |
| MGC-803 CHEMBL3706566 | IC50 | 5.12 | 5.12 | 7560.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.09 | 5.09 | 8050.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.74 | 4.57 | 18050.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3990.0 | nM | 5.4 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ... | 25180925 |
| MGC-803 | IC50 | = | 7560.0 | nM | 5.12 | Cytotoxicity against human MGC803 cells assessed as inhibition of proliferation ... | 25180925 |
| NON-PROTEIN TARGET | IC50 | = | 7960.0 | nM | 5.1 | Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a... | 25180925 |
| MCF7 | IC50 | = | 8050.0 | nM | 5.09 | Cytotoxicity against human MCF7 cells assessed as inhibition of proliferation af... | 25180925 |
| ADMET | IC50 | = | 18050.0 | nM | 4.74 | Cytotoxicity against human HET-1A cells assessed as inhibition of proliferation ... | 25180925 |
| ADMET | IC50 | = | 39490.0 | nM | 4.4 | Cytotoxicity against human GES-1 cells assessed as inhibition of proliferation a... | 25180925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25180925 | 10.1016/j.ejmech.2014.08.010 | NON-PROTEIN TARGET | 2 |
| 25180925 | 10.1016/j.ejmech.2014.08.010 | ADMET | 2 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | SW-620 | 2 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | SW620/AD300 | 2 |
| 25180925 | 10.1016/j.ejmech.2014.08.010 | MCF7 | 1 |
| 25180925 | 10.1016/j.ejmech.2014.08.010 | MGC-803 | 1 |
| 29126726 | 10.1016/j.ejmech.2017.10.041 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine