Compound Detail
CHEMBL3237713
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](O)CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3237713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQMZJAORBQTGTR-KCZVDYSFSA-N |
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
4.55
ALogP
10
HBA
2
HBD
108.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1716.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 280.0 | nM | Rattus norvegicus |
| F | 46.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... | 24641103 |
| MOLM-13 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... | 24641103 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... | 24641103 |
| COLO 205 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... | 24641103 |
| NON-PROTEIN TARGET | IC50 | = | 910.0 | nM | 6.04 | Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... | 24641103 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 920.0 | nM | 6.04 | Binding affinity to human ERG | 24641103 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after... | 24641103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24641103 | 10.1021/jm500118j | Rattus norvegicus | 4 |
| 24641103 | 10.1021/jm500118j | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 24641103 | 10.1021/jm500118j | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 24641103 | 10.1021/jm500118j | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24641103 | 10.1021/jm500118j | COLO 205 | 1 |
| 24641103 | 10.1021/jm500118j | MOLM-13 | 1 |
| 24641103 | 10.1021/jm500118j | NON-PROTEIN TARGET | 1 |
| 24641103 | 10.1021/jm500118j | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine