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Compound Detail

CHEMBL5633779

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CNCCN1CC[C@@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633779
Phase Preclinical
Structure Type MOL
InChI Key RMIWGHBRLVZTBB-LJQANCHMSA-N
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
1.86
ALogP
7
HBA
4
HBD
108.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O
MW 419.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.46

Activity Summary

IC50 6 meas. best 5.96
Kd 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 5.96 5.96 1100.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 Kd 4.6 4.6 25000.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 4.43 4.43 37000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 1 IC50 = 1100.0 nM 5.96 Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4... 37597437
Histone-arginine methyltransferase CARM1 Kd = 25000.0 nM 4.6 Binding affinity to PRMT4 (unknown origin) assessed as dissociation constant by ... 37597437
Histone-arginine methyltransferase CARM1 IC50 = 37000.0 nM 4.43 Displacement of 3H-SAM from human PRMT4 in presence of substrate by SPA assay 37597437

Literature References

PubMed DOI Target Context # Activities
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 1 3
37597437 10.1016/j.ejmech.2023.115713 Histone-arginine methyltransferase CARM1 3
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 3 2
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 6 2
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 8 2
37597437 10.1016/j.ejmech.2023.115713 No relevant target 2
37597437 10.1016/j.ejmech.2023.115713 ADMET 2
37597437 10.1016/j.ejmech.2023.115713 Histone-lysine N-methyltransferase SUV39H1 1
37597437 10.1016/j.ejmech.2023.115713 Histone-lysine N-methyltransferase SMYD3 1
37597437 10.1016/j.ejmech.2023.115713 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 5 1
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 7 1
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 9 1

Data from ChEMBL 36 via Core Engine