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Compound Detail

CHEMBL5266562

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CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266562
Phase Preclinical
Structure Type MOL
InChI Key DVIUIRPCVXVFSX-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.78
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O
MW 442.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

IC50 9 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 8.43 8.43 3.7 2
Protein arginine N-methyltransferase 6
CHEMBL1275221
 IC50 6.31 6.31 490.0 1
Protein arginine N-methyltransferase 8
CHEMBL3108648
 IC50 6.04 6.04 920.0 1
SMMC-7721
CHEMBL613831
 IC50 5.26 5.26 5500.0 1
MDA-MB-453
CHEMBL614334
 IC50 5.24 5.24 5700.0 1
A-375
CHEMBL613859
 IC50 5.23 5.23 5900.0 1
BT-549
CHEMBL614072
 IC50 5.06 5.06 8800.0 1
ASPC1
CHEMBL612588
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-arginine methyltransferase CARM1 IC50 = 3.7 nM 8.43 Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured a... 34781683
Histone-arginine methyltransferase CARM1 IC50 = 3.7 nM 8.43 Inhibition of CARM1 (unknown origin) 38574345
Protein arginine N-methyltransferase 6 IC50 = 490.0 nM 6.31 Inhibition of PRMT6 (unknown origin) incubated for 15 mins measured after 60 min... 34781683
Protein arginine N-methyltransferase 8 IC50 = 920.0 nM 6.04 Inhibition of PRMT8 (unknown origin) incubated for 15 mins measured after 60 min... 34781683
SMMC-7721 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human SMMC-7721 cells assessed as cell growth... 34781683
MDA-MB-453 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human MDA-MB-453 cells assessed as cell growt... 34781683
A-375 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human A-375 cells assessed as cell growth inh... 34781683
BT-549 IC50 = 8800.0 nM 5.06 Antiproliferative activity against human BT-549 cells assessed as cell growth in... 34781683
ASPC1 IC50 = 12300.0 nM 4.91 Antiproliferative activity against human ASPC1 cells assessed as cell growth inh... 34781683

Literature References

PubMed DOI Target Context # Activities
34781683 10.1021/acs.jmedchem.1c01308 MC-38 12
34781683 10.1021/acs.jmedchem.1c01308 Histone-arginine methyltransferase CARM1 5
34781683 10.1021/acs.jmedchem.1c01308 BT-549 5
34781683 10.1021/acs.jmedchem.1c01308 A-375 4
34781683 10.1021/acs.jmedchem.1c01308 Unchecked 3
34781683 10.1021/acs.jmedchem.1c01308 ASPC1 3
34781683 10.1021/acs.jmedchem.1c01308 ADMET 2
34781683 10.1021/acs.jmedchem.1c01308 SMMC-7721 1
34781683 10.1021/acs.jmedchem.1c01308 HCC38 1
34781683 10.1021/acs.jmedchem.1c01308 ZR-75-1 1
34781683 10.1021/acs.jmedchem.1c01308 HCC1395 1
34781683 10.1021/acs.jmedchem.1c01308 HCC1954 1
34781683 10.1021/acs.jmedchem.1c01308 Hs-578T 1
34781683 10.1021/acs.jmedchem.1c01308 JIMT-1 1
34781683 10.1021/acs.jmedchem.1c01308 Protein arginine N-methyltransferase 3 1
38574345 10.1021/acs.jmedchem.3c02265 Histone-arginine methyltransferase CARM1 1
34781683 10.1021/acs.jmedchem.1c01308 Protein arginine N-methyltransferase 7 1
34781683 10.1021/acs.jmedchem.1c01308 Protein arginine N-methyltransferase 5 1
34781683 10.1021/acs.jmedchem.1c01308 Protein arginine N-methyltransferase 8 1
34781683 10.1021/acs.jmedchem.1c01308 Protein arginine N-methyltransferase 6 1

Data from ChEMBL 36 via Core Engine