Compound Detail
CHEMBL4290012
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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL4290012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCJPFQPEVDHJAZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3301610 |
| Active Moiety | CHEMBL3301610 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.94
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.23 | 5.23 | 5940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK6/cyclin D3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK2/Cyclin A2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| HCT-116 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30165341 |
| MCF7 | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30165341 |
| PANC-1 | IC50 | = | 5940.0 | nM | 5.23 | Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay | 30165341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 346 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 342 |
| - | 10.6019/CHEMBL4689842 | U2OS | 342 |
| - | 10.6019/CHEMBL5724801 | U2OS | 320 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 320 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 320 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | HepG2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | HCT-116 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | MCF7 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK6/cyclin D3 | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
Data from ChEMBL 36 via Core Engine