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Compound Detail

CHEMBL4092336

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COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092336
Phase Preclinical
Structure Type MOL
InChI Key GZBULYAKSCNNPA-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.09
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.51
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 C18H17N3O4S
MW 371.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

EC50 6 meas. best 5.18
IC50 3 meas. best 6.48
Kd 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 6.48 6.48 330.0 1
PRMT5/MEP50 complex
CHEMBL3137261
 IC50 6.48 6.48 330.0 1
PRMT5/MEP50 complex
CHEMBL3137261
 Kd 6.01 6.01 987.0 1
MV4-11
CHEMBL613835
 EC50 5.18 4.62 6530.0 3
JeKo-1
CHEMBL4296445
 EC50 4.82 4.82 15000.0 1
KOPN-8
CHEMBL4296456
 EC50 4.82 4.82 15000.0 1
Z-138
CHEMBL4483276
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PRMT5/MEP50 complex IC50 = 330.0 nM 6.48 Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)... 28650658
Protein arginine N-methyltransferase 5 IC50 = 330.0 nM 6.48 Inhibition of PRMT5 (unknown origin) 30366617
PRMT5/MEP50 complex Kd = 987.0 nM 6.01 Binding affinity to PRMT5/MEP50 (unknown origin) by surface plasmon resonance as... 28650658
MV4-11 EC50 = 6530.0 nM 5.18 Cytotoxicity against human MV411 cells assessed as cell growth inhibition after ... 28650658
KOPN-8 EC50 = 15000.0 nM 4.82 Cytotoxicity against human KOPN8 cells assessed as cell growth inhibition after ... 28650658
JeKo-1 EC50 = 15000.0 nM 4.82 Cytotoxicity against human JeKo1 cells assessed as cell growth inhibition after ... 28650658
Z-138 EC50 = 15000.0 nM 4.82 Cytotoxicity against human Z138 cells assessed as cell growth inhibition after 1... 28650658
MV4-11 EC50 = 25730.0 nM 4.59 Cytotoxicity against human MV411 cells assessed as cell growth inhibition after ... 28650658
MV4-11 EC50 = 80740.0 nM 4.09 Cytotoxicity against human MV411 cells assessed as cell growth inhibition after ... 28650658

Literature References

PubMed DOI Target Context # Activities
28650658 10.1021/acs.jmedchem.7b00587 Unchecked 13
28650658 10.1021/acs.jmedchem.7b00587 MV4-11 4
28650658 10.1021/acs.jmedchem.7b00587 PRMT5/MEP50 complex 4
28650658 10.1021/acs.jmedchem.7b00587 Histone-lysine N-methyltransferase SETD7 1
35014841 10.1021/acs.jmedchem.1c01208 Protein arginine N-methyltransferase 5 1
28650658 10.1021/acs.jmedchem.7b00587 Protein arginine N-methyltransferase 5 1
28650658 10.1021/acs.jmedchem.7b00587 HUVEC 1
28650658 10.1021/acs.jmedchem.7b00587 Z-138 1
28650658 10.1021/acs.jmedchem.7b00587 JeKo-1 1
28650658 10.1021/acs.jmedchem.7b00587 KOPN-8 1
28650658 10.1021/acs.jmedchem.7b00587 Histone acetyltransferase KAT2A 1
28650658 10.1021/acs.jmedchem.7b00587 Bromodomain-containing protein 4 1
28650658 10.1021/acs.jmedchem.7b00587 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
28650658 10.1021/acs.jmedchem.7b00587 DNA (cytosine-5)-methyltransferase 1 1
28650658 10.1021/acs.jmedchem.7b00587 Histone-lysine N-methyltransferase, H3 lysine-36 specific 1
28650658 10.1021/acs.jmedchem.7b00587 Protein arginine N-methyltransferase 8 1
28650658 10.1021/acs.jmedchem.7b00587 Protein arginine N-methyltransferase 7 1
28650658 10.1021/acs.jmedchem.7b00587 Protein arginine N-methyltransferase 6 1
28650658 10.1021/acs.jmedchem.7b00587 Histone-arginine methyltransferase CARM1 1
28650658 10.1021/acs.jmedchem.7b00587 Protein arginine N-methyltransferase 3 1

Data from ChEMBL 36 via Core Engine