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Compound Detail

CHEMBL4072005

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O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072005
Phase Preclinical
Structure Type MOL
InChI Key DMIDPTCQPIJYFE-UHFFFAOYSA-N
3
Targets
20
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.98
ALogP
3
HBA
2
HBD
74.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C16H18N4O2
MW 298.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.90

Activity Summary

IC50 10 meas. best 7.72
Kd 6 meas. best 7.28
EC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 7.72 7.1038 19.0 8
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Protein arginine N-methyltransferase 3
CHEMBL5891
 Kd 7.28 7.175 53.0 4
Unchecked
CHEMBL612545
 Kd 7.28 7.175 53.0 2
Protein arginine N-methyltransferase 3
CHEMBL5891
 EC50 5.89 5.785 1300.0 4
FLC clone 745
CHEMBL6066809
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 3 IC50 = 19.0 nM 7.72 Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 ... 29244490
Unchecked IC50 = 30.0 nM 7.52 Inhibition of PRMT3 (unknown origin) using histone H4 substrate in presence of 3... 38359536
Protein arginine N-methyltransferase 3 IC50 = 31.0 nM 7.51 Inhibition of PRMT3 (unknown origin) using C-terminal biotinylated histone H4 (1... 25728001
Protein arginine N-methyltransferase 3 Kd = 53.0 nM 7.28 Binding affinity to PRMT3 (unknown origin) assessed as dissociation constant by ... 25728001
Unchecked Kd = 53.0 nM 7.28 Binding affinity to PRMT3 (unknown origin) by SPR assay 38359536
Protein arginine N-methyltransferase 3 Kd = 53.0 nM 7.28 Selectivity interaction (ITC) EUB0000197b PRMT3 -
Protein arginine N-methyltransferase 3 IC50 = 66.0 nM 7.18 Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 21 residues) as subs... 25728001
Protein arginine N-methyltransferase 3 Kd = 85.0 nM 7.07 Binding affinity to biotinylated PRMT3 (unknown origin) assessed as dissociation... 25728001
Unchecked Kd = 85.0 nM 7.07 Binding affinity to PRMT3 (unknown origin) by ITC method 38359536
Protein arginine N-methyltransferase 3 Kd = 85.0 nM 7.07 Affinity Biochemical interaction (SPR) EUB0000197b PRMT3 -
Protein arginine N-methyltransferase 3 IC50 = 91.0 nM 7.04 Inhibition of wild type Flag-tagged human PRMT3 catalytic activity transfected i... 25728001
Protein arginine N-methyltransferase 3 IC50 = 91.0 nM 7.04 Affinity On-target Cellular interaction (Western Blot assay (measuring H4R3me2a ... -
Protein arginine N-methyltransferase 3 IC50 = 91.0 nM 7.04 Inhibition of FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assess... 29244490
Protein arginine N-methyltransferase 3 IC50 = 225.0 nM 6.65 Inhibition of FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assess... 29244490
Protein arginine N-methyltransferase 3 IC50 = 225.0 nM 6.65 Inhibition of wild type Flag-tagged human PRMT3 catalytic activity transfected i... 25728001
Protein arginine N-methyltransferase 3 EC50 = 1300.0 nM 5.89 Binding affinity to ePL-tagged human PRMT3 methyltransferase domain (211 to 531 ... 25728001
Protein arginine N-methyltransferase 3 EC50 = 1600.0 nM 5.8 Binding affinity to ePL-tagged human PRMT3 methyltransferase domain (211 to 531 ... 25728001
Protein arginine N-methyltransferase 3 EC50 = 1800.0 nM 5.75 Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) e... 29244490
Protein arginine N-methyltransferase 3 EC50 = 2000.0 nM 5.7 Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) e... 29244490
FLC clone 745 IC50 = 11000.0 nM 4.96 Cytotoxicity against mouse FLC clone 745 cells assessed as reduction in cell via... 33407944

Literature References

PubMed DOI Target Context # Activities
25728001 10.1002/anie.201412154 Protein arginine N-methyltransferase 3 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
25728001 10.1002/anie.201412154 Unchecked 11
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL4689842 HEK-293T 7
32191458 10.1021/acs.jmedchem.9b01895 Aldehyde oxidase 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
29244490 10.1021/acs.jmedchem.7b01674 Protein arginine N-methyltransferase 3 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25728001 10.1002/anie.201412154 ADMET 4
33691794 10.1186/s13148-021-01037-1 A549 4
38359536 10.1016/j.ejmech.2024.116212 Unchecked 3
25728001 10.1002/anie.201412154 5-hydroxytryptamine receptor 2B 3
25728001 10.1002/anie.201412154 MCF7 2
25728001 10.1002/anie.201412154 U2OS 2
25728001 10.1002/anie.201412154 HFF 2
25728001 10.1002/anie.201412154 MDA-MB-231 2

Data from ChEMBL 36 via Core Engine