Compound Detail
CHEMBL2335140
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CN1CCN(CCCNc2cc3c4c(c(NCCCN5CCN(C)CC5)cc5c4c2C(=O)N(CCN2CCOCC2)C5=O)C(=O)N(CCN2CCOCC2)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL2335140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQXJEGMYGYGHHB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
803.0
MW (Da)
0.80
ALogP
14
HBA
2
HBD
136.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition after 96... | 23514618 |
| MCF7 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 96 hrs... | 23514618 |
| WI-38 | IC50 | = | 610.0 | nM | 6.21 | Cytotoxicity against human WI38 cells assessed as growth inhibition after 96 hrs... | 23514618 |
| 786-0 | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human 786-0 cells assessed as growth inhibition after 96 hr... | 23514618 |
| A549 | IC50 | = | 1550.0 | nM | 5.81 | Cytotoxicity against human A549 cells assessed as growth inhibition after 96 hrs... | 23514618 |
| NON-PROTEIN TARGET | IC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity against human RCC4 cells assessed as growth inhibition after 96 hrs... | 23514618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23514618 | 10.1021/jm301899y | Unchecked | 4 |
| 23514618 | 10.1021/jm301899y | WI-38 | 1 |
| 23514618 | 10.1021/jm301899y | MCF7 | 1 |
| 23514618 | 10.1021/jm301899y | 786-0 | 1 |
| 23514618 | 10.1021/jm301899y | MIA PaCa-2 | 1 |
| 23514618 | 10.1021/jm301899y | NON-PROTEIN TARGET | 1 |
| 23514618 | 10.1021/jm301899y | A549 | 1 |
Data from ChEMBL 36 via Core Engine