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Compound Detail

CHEMBL3414624

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CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414624
Phase Preclinical
Structure Type MOL
InChI Key ZDIZXAAADLAUDS-GTAFEMJLSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
-1.02
ALogP
11
HBA
6
HBD
194.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N7O5
MW 423.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.08

Activity Summary

IC50 7 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SETD2
CHEMBL3108647
 IC50 6.1 6.1 800.0 1
Histone-lysine N-methyltransferase SETD7
CHEMBL5523
 IC50 5.66 5.66 2200.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 5.52 5.52 3000.0 1
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 5.48 5.48 3300.0 3
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SETD2 IC50 = 800.0 nM 6.1 Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substr... 25406853
Histone-lysine N-methyltransferase SETD7 IC50 = 2200.0 nM 5.66 Inhibition of full-length human SETD7 using histamine H3 (1 to 21) as substrate ... 25406853
Histone-arginine methyltransferase CARM1 IC50 = 3000.0 nM 5.52 Inhibition of human CARM1 (19 to 608) using histamine H3 (1 to 40) as substrate ... 25406853
Histone-lysine N-methyltransferase NSD2 IC50 = 3300.0 nM 5.48 Inhibition of human MMSET (973 to 1203 residues) expressed in Escherichia coli B... 36642961
Histone-lysine N-methyltransferase NSD2 IC50 = 3300.0 nM 5.48 Inhibition of 15N-labeled NSD2 (953 to 1240 residues) (unknown origin) expressed... 36863225
Histone-lysine N-methyltransferase NSD2 IC50 = 3300.0 nM 5.48 Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assa... 38805937
Protein arginine N-methyltransferase 1 IC50 = 9500.0 nM 5.02 Inhibition of human PRMT1 (10 to 352) using RGG peptide as substrate assessed as... 25406853

Literature References

PubMed DOI Target Context # Activities
25406853 10.1021/jm501234a Protein arginine N-methyltransferase 1 1
25406853 10.1021/jm501234a Histone-arginine methyltransferase CARM1 1
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase SETD7 1
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase SETD2 1
36642961 10.1021/acs.jmedchem.2c01920 Histone-lysine N-methyltransferase NSD2 1
36863225 10.1016/j.ejmech.2023.115232 Histone-lysine N-methyltransferase NSD2 1
38805937 10.1016/j.ejmech.2024.116532 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine