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Compound Detail

CHEMBL2325441

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O=C(NCCC1=CCCCC1)Nc1ccc2nnsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325441
Phase Preclinical
Structure Type MOL
InChI Key GGXCUZHEJUJACD-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.70
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4OS
MW 302.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.04

Activity Summary

IC50 5 meas. best 5.8
Kd 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 5.8 5.684 1600.0 5
Protein arginine N-methyltransferase 3
CHEMBL5891
 Kd 5.02 5.02 9500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 3 IC50 = 1600.0 nM 5.8 Inhibition of recombinant human PRMT3 (211 to 531) using histone-4 (1 to 24) as ... 25406853
Protein arginine N-methyltransferase 3 IC50 = 1600.0 nM 5.8 Inhibition of full-length PRMT3 (unknown origin) using SGRGKGGKGLGKGGAKRHRKVLRD ... 38359536
Protein arginine N-methyltransferase 3 IC50 = 2400.0 nM 5.62 Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate aft... 23445220
Protein arginine N-methyltransferase 3 IC50 = 2500.0 nM 5.6 Inhibition of full length PRMT3 (unknown origin) using biotinylated histone H4 a... 29244490
Protein arginine N-methyltransferase 3 IC50 = 2500.0 nM 5.6 Inhibition of PRMT3 (unknown origin) using C-terminal biotinylated histone H4 (1... 25728001
Protein arginine N-methyltransferase 3 Kd = 9500.0 nM 5.02 Binding affinity to 6xHis-tagged recombinant human PRMT3 by surface plasmon reso... 25406853
Protein arginine N-methyltransferase 3 Kd = 9500.0 nM 5.02 Binding affinity to 6-His tagged PRMT3 (unknown origin) by SPR method 38359536

Literature References

PubMed DOI Target Context # Activities
25728001 10.1002/anie.201412154 Protein arginine N-methyltransferase 3 4
25406853 10.1021/jm501234a Protein arginine N-methyltransferase 3 2
38359536 10.1016/j.ejmech.2024.116212 Protein arginine N-methyltransferase 3 2
23445220 10.1021/jm3018332 Protein arginine N-methyltransferase 3 1
29244490 10.1021/acs.jmedchem.7b01674 Protein arginine N-methyltransferase 3 1

Data from ChEMBL 36 via Core Engine