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Compound Detail

CHEMBL5723346

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

Basic Information

ChEMBL ID CHEMBL5723346
Phase Preclinical
Structure Type MOL
InChI Key WRVJUOWIQSTJPE-UHFFFAOYSA-N
Parent Compound CHEMBL5559689
Active Moiety CHEMBL5559689
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
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 C20H39ClN4O2
MW 403.01
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.53

Activity Summary

IC50 4 meas. best 8.51
Ki 4 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 1
CHEMBL5524
 Ki 8.82 8.82 1.5 1
Protein arginine N-methyltransferase 8
CHEMBL3108648
 Ki 8.7 8.7 2.0 1
Protein arginine N-methyltransferase 6
CHEMBL1275221
 Ki 8.62 8.62 2.4 1
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 8.51 8.51 3.1 1
Protein arginine N-methyltransferase 8
CHEMBL3108648
 IC50 8.41 8.41 3.9 1
Protein arginine N-methyltransferase 6
CHEMBL1275221
 IC50 8.33 8.33 4.7 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 Ki 7.72 7.72 19.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 1 Ki = 1.5 nM 8.82 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Protein arginine N-methyltransferase 8 Ki = 2.0 nM 8.7 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Protein arginine N-methyltransferase 6 Ki = 2.4 nM 8.62 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Protein arginine N-methyltransferase 1 IC50 = 3.1 nM 8.51 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Protein arginine N-methyltransferase 8 IC50 = 3.9 nM 8.41 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Protein arginine N-methyltransferase 6 IC50 = 4.7 nM 8.33 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Histone-arginine methyltransferase CARM1 Ki = 19.0 nM 7.72 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -
Histone-arginine methyltransferase CARM1 IC50 = 38.0 nM 7.42 Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfe... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5723035 Protein arginine N-methyltransferase 1 2
- 10.6019/CHEMBL5723035 Protein arginine N-methyltransferase 6 2
- 10.6019/CHEMBL5723035 Protein arginine N-methyltransferase 8 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5723035 Histone-arginine methyltransferase CARM1 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine