Compound Detail
CHEMBL4435132
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CCCCCc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4435132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEZPZVXWRLTCMT-XZWHSSHBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
5.61
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.21 | 5.21 | 6220.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.13 | 5.13 | 7460.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.08 | 5.08 | 8390.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| CFPAC-1 CHEMBL613506 | IC50 | 5.0 | 5.0 | 9890.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.91 | 4.91 | 12180.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.86 | 4.86 | 13830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 6220.0 | nM | 5.21 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31586832 |
| HepG2 | IC50 | = | 7460.0 | nM | 5.13 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31586832 |
| HeLa | IC50 | = | 8390.0 | nM | 5.08 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31586832 |
| MCF7 | IC50 | = | 9010.0 | nM | 5.04 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31586832 |
| CFPAC-1 | IC50 | = | 9890.0 | nM | 5.0 | Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... | 31586832 |
| SW-620 | IC50 | = | 12180.0 | nM | 4.91 | Antiproliferative activity against human SW620 cells assessed as reduction in ce... | 31586832 |
| HCT-116 | IC50 | = | 13830.0 | nM | 4.86 | Antiproliferative activity against human HCT116cells assessed as reduction in ce... | 31586832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31586832 | 10.1016/j.ejmech.2019.111739 | HFF | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | SW-620 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | MCF7 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HepG2 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HeLa | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HCT-116 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | CFPAC-1 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | A549 | 1 |
Data from ChEMBL 36 via Core Engine