Compound Detail
CHEMBL4563402
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Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4563402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBGHQRGHFNTSDP-DJABAAGCSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
2.58
ALogP
7
HBA
3
HBD
92.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Kd 1 meas. best 10.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PRMT5/MEP50 complex CHEMBL3137261 | Kd | 10.94 | 10.94 | 0.0 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 9.0 | 8.98 | 1.0 | 2 |
| A549 CHEMBL392 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PRMT5/MEP50 complex | Kd | = | 0.0114 | nM | 10.94 | Binding affinity to N-terminal 6xHis-tagged full length human PRMT5/MEP50 expres... | 37366223 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PRMT5 (unknown origin) | 30956011 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of PRMT5 in human A427 cells assessed as reduction in sDMA level incu... | 37366223 |
| A549 | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human A549 cells | 30956011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37366223 | 10.1021/acs.jmedchem.3c00250 | A-427 | 3 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | ADMET | 3 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | Protein arginine N-methyltransferase 5 | 1 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | A549 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | PRMT5/MEP50 complex | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Protein arginine N-methyltransferase 5 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine