Compound Detail
CHEMBL5277470
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C(C#N)=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5277470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCGRCAVMPSXODJ-XIEYBQDHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
4.81
ALogP
10
HBA
1
HBD
137.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.04 | 5.04 | 9110.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.02 | 5.02 | 9570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 | IC50 | = | 19.0 | nM | 7.72 | Covalent inhibition of CDK6 (unknown origin) using histone H1 as substrate incub... | 37011445 |
| Cyclin-dependent kinase 4 | IC50 | = | 25.0 | nM | 7.6 | Covalent inhibition of CDK4 (unknown origin) using histone H1 as substrate incub... | 37011445 |
| MCF7 | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 37011445 |
| MDA-MB-231 | IC50 | = | 5680.0 | nM | 5.25 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37011445 |
| HepG2 | IC50 | = | 9110.0 | nM | 5.04 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 37011445 |
| A549 | IC50 | = | 9570.0 | nM | 5.02 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 37011445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37011445 | 10.1016/j.bmc.2023.117263 | MDA-MB-231 | 9 |
| 37011445 | 10.1016/j.bmc.2023.117263 | A549 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | MCF7 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | HepG2 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | Cyclin-dependent kinase 4 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | Cyclin-dependent kinase 6 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | Cyclin-dependent kinase 9 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | Cyclin-dependent kinase 12 | 1 |
Data from ChEMBL 36 via Core Engine