Compound Detail
CHEMBL3237717
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C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CCC(=O)N6)CC5)cn4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3237717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCQXPLQAUTUUTC-MXVIHJGJSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
5.12
ALogP
8
HBA
2
HBD
100.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.14 | 5.14 | 7230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 48.0 | % | 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 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... | 24641103 |
| MOLM-13 | IC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... | 24641103 |
| COLO 205 | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... | 24641103 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after... | 24641103 |
| NON-PROTEIN TARGET | IC50 | = | 7230.0 | nM | 5.14 | Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... | 24641103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24641103 | 10.1021/jm500118j | Rattus norvegicus | 2 |
| 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 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine