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Compound Detail

CHEMBL5191769

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COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191769
Phase Preclinical
Structure Type MOL
InChI Key DMXKZVDCWGJXLG-VBHAUSMQSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

650.7
MW (Da)
1.17
ALogP
13
HBA
9
HBD
254.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N10O7
MW 650.70
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness 0.21

Activity Summary

IC50 7 meas. best 8.08
Kd 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 8.08 8.08 8.4 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 Kd 7.29 7.29 51.7 1
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 6.11 6.11 778.0 1
Protein arginine N-methyltransferase 8
CHEMBL3108648
 IC50 5.85 5.85 1410.0 1
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 5.75 5.75 1800.0 1
Protein arginine N-methyltransferase 6
CHEMBL1275221
 IC50 5.36 5.36 4340.0 1
Protein arginine N-methyltransferase 7
CHEMBL3562175
 IC50 5.33 5.33 4680.0 1
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-arginine methyltransferase CARM1 IC50 = 8.4 nM 8.08 Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues)... 35482954
Histone-arginine methyltransferase CARM1 Kd = 51.7 nM 7.29 Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as d... 35482954
Protein arginine N-methyltransferase 5 IC50 = 778.0 nM 6.11 Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues... 35482954
Protein arginine N-methyltransferase 8 IC50 = 1410.0 nM 5.85 Inhibition of human full length recombinant his-tagged PRMT8 (61 to 394 residues... 35482954
Protein arginine N-methyltransferase 1 IC50 = 1800.0 nM 5.75 Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues)... 35482954
Protein arginine N-methyltransferase 6 IC50 = 4340.0 nM 5.36 Inhibition of human full length recombinant GST-tagged PRMT6 (2 to 375 residues)... 35482954
Protein arginine N-methyltransferase 7 IC50 = 4680.0 nM 5.33 Inhibition of human full length recombinant his-tagged PRMT7 (2 to 692 residues)... 35482954
Protein arginine N-methyltransferase 3 IC50 = 13300.0 nM 4.88 Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 resid... 35482954

Literature References

PubMed DOI Target Context # Activities
35482954 10.1021/acs.jmedchem.2c00252 Unchecked 6
35482954 10.1021/acs.jmedchem.2c00252 Histone-arginine methyltransferase CARM1 5
35482954 10.1021/acs.jmedchem.2c00252 HEK-293T 2
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 1 1
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 3 1
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 5 1
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 6 1
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 7 1
35482954 10.1021/acs.jmedchem.2c00252 Protein arginine N-methyltransferase 8 1
35482954 10.1021/acs.jmedchem.2c00252 ADMET 1
37560786 10.1021/acs.jmedchem.3c01030 Protein arginine N-methyltransferase 9 1

Data from ChEMBL 36 via Core Engine