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Compound Detail

CHEMBL3962874

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O=C(COc1cccc2cccnc12)NC[C@H](O)CN1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3962874
Phase Preclinical
Structure Type MOL
InChI Key ZVCIZCPAJITPQB-FQEVSTJZSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.15
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O3
MW 391.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 7.0
EC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 5
CHEMBL1795116
 EC50 7.0 7.0 101.0 1
PRMT5/MEP50 complex
CHEMBL3137261
 IC50 7.0 6.7 101.0 3
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 6.49 6.375 327.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.0 5.0 10001.0 1
Z-138
CHEMBL4483276
 IC50 4.9 4.9 12600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 5 EC50 = 101.0 nM 7.0 Inhibition of PRMT5 in human Z138 cells assessed as decrease in di-methyl argini... -
PRMT5/MEP50 complex IC50 = 101.0 nM 7.0 Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human ... -
PRMT5/MEP50 complex IC50 = 144.0 nM 6.84 Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expres... 26985292
Protein arginine N-methyltransferase 5 IC50 = 327.0 nM 6.49 Inhibition of PRMT5 in human Z138 cells assessed as reduction in symmetrical dim... 26985292
PRMT5/MEP50 complex IC50 = 550.0 nM 6.26 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM Bici... -
Protein arginine N-methyltransferase 5 IC50 = 550.0 nM 6.26 Biochemical Assay: Molecular Biology: Full-length human PRMT5 (NM_006109.3) tran... -
NON-PROTEIN TARGET EC50 = 10001.0 nM 5.0 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... -
Z-138 IC50 = 12600.0 nM 4.9 Antiproliferative activity against human Z138 cells incubated for 5 days by cell... 26985292

Literature References

PubMed DOI Target Context # Activities
26985292 10.1021/acsmedchemlett.5b00380 PRMT5/MEP50 complex 1
26985292 10.1021/acsmedchemlett.5b00380 Protein arginine N-methyltransferase 5 1
26985292 10.1021/acsmedchemlett.5b00380 Z-138 1

Data from ChEMBL 36 via Core Engine