Compound Detail
CHEMBL5440541
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Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
Basic Information
| ChEMBL ID | CHEMBL5440541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRFMFDMGSZBDTP-BDQAORGHSA-N |
| Parent Compound | CHEMBL5500226 |
| Active Moiety | CHEMBL5500226 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.45
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.71 | 5.71 | 1958.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.51 | 4.51 | 31056.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 2.19 | nM | 8.66 | Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay | 36054949 |
| CDK2/Cyclin A2 | IC50 | = | 5.51 | nM | 8.26 | Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay | 36054949 |
| Cholinesterase | IC50 | = | 1958.0 | nM | 5.71 | Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for... | 36054949 |
| Acetylcholinesterase | IC50 | = | 31056.0 | nM | 4.51 | Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for ... | 36054949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36054949 | 10.1016/j.ejmech.2022.114701 | Unchecked | 3 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK2/Cyclin A2 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK9/cyclin T1 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | HCT-116 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | SW480 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | A549 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | MCF7 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Acetylcholinesterase | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine