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Compound Detail

CHEMBL5559689

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CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559689
Phase Preclinical
Structure Type MOL
InChI Key SPEGERVLTUWZPA-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

366.6
MW (Da)
2.78
ALogP
5
HBA
2
HBD
62.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H38N4O2
MW 366.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 6
CHEMBL1275221
 IC50 8.77 8.77 1.7 1
Protein arginine N-methyltransferase 8
CHEMBL3108648
 IC50 8.77 8.77 1.7 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 8.77 8.345 1.7 2
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 8.77 8.458 1.7 5
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 8.77 8.77 1.7 1
HCT-116
CHEMBL394
 IC50 4.42 4.42 38250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 1 IC50 = 1.7 nM 8.77 Inhibition of PRMT1 (unknown origin) using SAM and histone (1 to 21 residues) as... 38460270
Protein arginine N-methyltransferase 3 IC50 = 1.7 nM 8.77 Inhibition of N-terminal GST-tagged human PRMT3 (2 to end residues) expressed in... 38460270
Histone-arginine methyltransferase CARM1 IC50 = 1.7 nM 8.77 Inhibition of N-terminal FLAG tagged human PRMT4 (2 to end residues) expressed i... 38460270
Protein arginine N-methyltransferase 6 IC50 = 1.7 nM 8.77 Inhibition of N-terminal His tagged human recombinant PRMT6 (2 to 375 residues) ... 38460270
Protein arginine N-methyltransferase 8 IC50 = 1.7 nM 8.77 Inhibition of PRMT8 (unknown origin) using SAM and Histone (1 to 21 residues) as... 38460270
Protein arginine N-methyltransferase 1 IC50 = 3.0 nM 8.52 Inhibition of PRMT1 (unknown origin) by scintillation proximity assay 39250434
Protein arginine N-methyltransferase 1 IC50 = 3.1 nM 8.51 Inhibition of PRMT1 (unknown origin) 37597437
Protein arginine N-methyltransferase 1 IC50 = 3.2 nM 8.49 Inhibition of PRMT1 (unknown origin) by AlphaLISA assay 38460270
Protein arginine N-methyltransferase 1 IC50 = 10.0 nM 8.0 Inhibition of PRMT1 (unknown origin) 38359536
Histone-arginine methyltransferase CARM1 IC50 = 12.0 nM 7.92 Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SA... 38460270
HCT-116 IC50 = 38250.0 nM 4.42 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38460270

Literature References

PubMed DOI Target Context # Activities
38460270 10.1016/j.ejmech.2024.116288 Protein arginine N-methyltransferase 1 2
38460270 10.1016/j.ejmech.2024.116288 Histone-arginine methyltransferase CARM1 2
38460270 10.1016/j.ejmech.2024.116288 HCT-116 1
38460270 10.1016/j.ejmech.2024.116288 Protein arginine N-methyltransferase 3 1
38460270 10.1016/j.ejmech.2024.116288 Protein arginine N-methyltransferase 6 1
38460270 10.1016/j.ejmech.2024.116288 Protein arginine N-methyltransferase 8 1
38359536 10.1016/j.ejmech.2024.116212 Protein arginine N-methyltransferase 1 1
39250434 10.1021/acs.jmedchem.4c00490 Protein arginine N-methyltransferase 1 1
37597437 10.1016/j.ejmech.2023.115713 Protein arginine N-methyltransferase 1 1

Data from ChEMBL 36 via Core Engine