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Compound Detail

CHEMBL4585781

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Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585781
Phase Preclinical
Structure Type MOL
InChI Key ITEKIFMGFZAFPM-QFRSUPTLSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.8
MW (Da)
1.02
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN4O4
MW 376.80
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PRMT5/MEP50 complex
CHEMBL3137261
 IC50 9.0 8.4567 1.0 3
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 8.37 8.37 4.3 1
A549
CHEMBL392
 IC50 8.3 8.3 5.0 1
A-375
CHEMBL613859
 IC50 7.97 7.965 10.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PRMT5/MEP50 complex IC50 = 1.0 nM 9.0 Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (u... 30956011
Unchecked IC50 = 1.0 nM 9.0 PRMT5 assay: Compounds were solubilized in DMSO and serially diluted, using 3-fo... -
PRMT5/MEP50 complex IC50 = 4.3 nM 8.37 Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (1 to 637 residue) ... 30956011
Protein arginine N-methyltransferase 5 IC50 = 4.27 nM 8.37 Inhibition of PRMT5 (unknown origin) 36274274
A549 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A549 cells incubated for 7 days with co... 30956011
PRMT5/MEP50 complex IC50 = 10.0 nM 8.0 Inhibition of PRMT5/MEP50 (unknown origin) using H4 peptide as substrate incubat... 38359536
A-375 IC50 = 10.8 nM 7.97 Antiproliferation activity against human A-375 cells assessed as cell growth inh... 36274274
A-375 IC50 = 11.0 nM 7.96 Antiproliferative activity against human A375 cells measured after 7 days by cel... 30956011

Literature References

PubMed DOI Target Context # Activities
30956011 10.1016/j.bmcl.2019.03.042 PRMT5/MEP50 complex 2
36274274 10.1016/j.ejmech.2022.114842 A-375 2
30956011 10.1016/j.bmcl.2019.03.042 A549 1
30956011 10.1016/j.bmcl.2019.03.042 A-375 1
36274274 10.1016/j.ejmech.2022.114842 Protein arginine N-methyltransferase 5 1
38359536 10.1016/j.ejmech.2024.116212 PRMT5/MEP50 complex 1

Data from ChEMBL 36 via Core Engine