Compound Detail
CHEMBL4848652
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CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@H]2CN1CCCC1)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL4848652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNBUWFPSWFNPJX-CUNXSJBXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
2.98
ALogP
8
HBA
2
HBD
104.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.69 | 6.69 | 204.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.22 | 6.22 | 598.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| CCD-841CoN CHEMBL4296406 | IC50 | 4.61 | 4.61 | 24440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth mea... | 34048881 |
| A549 | IC50 | = | 204.0 | nM | 6.69 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas... | 34048881 |
| HT-29 | IC50 | = | 598.0 | nM | 6.22 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth mea... | 34048881 |
| MCF7 | IC50 | = | 810.0 | nM | 6.09 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth meas... | 34048881 |
| CCD-841CoN | IC50 | = | 24440.0 | nM | 4.61 | Cytotoxicity against human CCD-841CoN cells assessed as inhibition of cell growt... | 34048881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34048881 | 10.1016/j.bmcl.2021.128146 | MCF7 | 1 |
| 34048881 | 10.1016/j.bmcl.2021.128146 | HT-29 | 1 |
| 34048881 | 10.1016/j.bmcl.2021.128146 | HL-60 | 1 |
| 34048881 | 10.1016/j.bmcl.2021.128146 | A549 | 1 |
| 34048881 | 10.1016/j.bmcl.2021.128146 | CCD-841CoN | 1 |
Data from ChEMBL 36 via Core Engine