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Compound Detail

CHEMBL4094513

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CN(CCN)Cc1ccccc1Sc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094513
Phase Preclinical
Structure Type MOL
InChI Key XCZUYGFLWBJNCB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.9
MW (Da)
3.88
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClN2S
MW 306.86
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.19

Activity Summary

IC50 10 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 1
CHEMBL1275220
 IC50 8.96 8.62 1.1 2
Protein arginine N-methyltransferase 8
CHEMBL3108648
 IC50 8.96 8.96 1.1 1
Protein arginine N-methyltransferase 6
CHEMBL1275221
 IC50 8.92 8.92 1.2 1
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 7.66 7.66 22.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 7.2 7.2 63.0 2
MV4-11
CHEMBL613835
 IC50 6.09 5.64 810.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 8 IC50 = 1.1 nM 8.96 Inhibition of PRMT8 (unknown origin) incubated for 15 mins followed by substrate... 29019697
Protein arginine N-methyltransferase 1 IC50 = 1.1 nM 8.96 Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia... 29019697
Protein arginine N-methyltransferase 6 IC50 = 1.2 nM 8.92 Inhibition of PRMT6 (unknown origin) incubated for 15 mins followed by substrate... 29019697
Protein arginine N-methyltransferase 1 IC50 = 5.3 nM 8.28 Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia... 29019697
Protein arginine N-methyltransferase 3 IC50 = 22.0 nM 7.66 Inhibition of PRMT3 (unknown origin) incubated for 15 mins followed by substrate... 29019697
Histone-arginine methyltransferase CARM1 IC50 = 63.0 nM 7.2 Inhibition of PRMT4 (unknown origin) incubated for 15 mins followed by substrate... 29019697
Histone-arginine methyltransferase CARM1 IC50 = 63.0 nM 7.2 Inhibition of CARM1 (unknown origin) 38574345
MV4-11 IC50 = 810.0 nM 6.09 Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... 29019697
MV4-11 IC50 = 3210.0 nM 5.49 Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... 29019697
MV4-11 IC50 = 4550.0 nM 5.34 Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... 29019697

Literature References

PubMed DOI Target Context # Activities
29019697 10.1021/acs.jmedchem.7b01134 MV4-11 11
29019697 10.1021/acs.jmedchem.7b01134 Protein arginine N-methyltransferase 1 9
29019697 10.1021/acs.jmedchem.7b01134 Unchecked 3
29019697 10.1021/acs.jmedchem.7b01134 N-lysine methyltransferase SMYD2 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-arginine methyltransferase CARM1 2
29019697 10.1021/acs.jmedchem.7b01134 Protein arginine N-methyltransferase 6 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase, H3 lysine-79 specific 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase EZH2 2
29019697 10.1021/acs.jmedchem.7b01134 DNMT3A2/3L complex 2
29019697 10.1021/acs.jmedchem.7b01134 DNA (cytosine-5)-methyltransferase 1 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase EHMT2 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase PRDM9 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase SUV39H1 2
29019697 10.1021/acs.jmedchem.7b01134 Histone acetyltransferase KAT2A 2
29019697 10.1021/acs.jmedchem.7b01134 Histone-lysine N-methyltransferase 2A 2
29019697 10.1021/acs.jmedchem.7b01134 U-937 1
29019697 10.1021/acs.jmedchem.7b01134 KOPN-8 1
29019697 10.1021/acs.jmedchem.7b01134 KMS-11 1
29019697 10.1021/acs.jmedchem.7b01134 THP-1 1
38574345 10.1021/acs.jmedchem.3c02265 Histone-arginine methyltransferase CARM1 1

Data from ChEMBL 36 via Core Engine