Compound Detail
CHEMBL1825074
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1825074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVBJMRIVVNLPKI-CYYPHDLDSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
433.7
MW (Da)
6.02
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.62 | 4.62 | 23700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... | 21797280 |
| HepG2 | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 21797280 |
| A549 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... | 21797280 |
| PC-3 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... | 21797280 |
| SH-SY5Y | IC50 | = | 16800.0 | nM | 4.78 | Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... | 21797280 |
| BJ | IC50 | = | 17100.0 | nM | 4.77 | Cytotoxicity against human BJ cells assessed as cell viability after 48 hrs by a... | 21797280 |
| ADMET | IC50 | = | 23700.0 | nM | 4.62 | Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ... | 21797280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21797280 | 10.1021/jm200803d | HT-29 | 2 |
| 21797280 | 10.1021/jm200803d | ADMET | 1 |
| 21797280 | 10.1021/jm200803d | SH-SY5Y | 1 |
| 21797280 | 10.1021/jm200803d | HepG2 | 1 |
| 21797280 | 10.1021/jm200803d | A549 | 1 |
| 21797280 | 10.1021/jm200803d | PC-3 | 1 |
| 21797280 | 10.1021/jm200803d | BJ | 1 |
Data from ChEMBL 36 via Core Engine