Compound Detail
CHEMBL4455651
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Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3C)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4455651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPGCVTQZZBZDRO-PNPPBUIGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.14
ALogP
7
HBA
3
HBD
92.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| A549 CHEMBL392 | IC50 | 8.7 | 8.275 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PRMT5 (unknown origin) | 30956011 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PRMT5 (unknown origin) | 30956011 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Biochemical Assay: Compounds were solubilized in DMSO and serially diluted, usin... | - |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Biochemical Assay: Compounds were solubilized in DMSO and serially diluted, usin... | - |
| A549 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human A549 cells | 30956011 |
| A549 | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human A549 cells | 30956011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30956011 | 10.1016/j.bmcl.2019.03.042 | Protein arginine N-methyltransferase 5 | 2 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | A549 | 2 |
Data from ChEMBL 36 via Core Engine