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Compound Detail

CHEMBL4520134

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Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520134
Phase Preclinical
Structure Type MOL
InChI Key AVKAVKZKOFSSMY-DEOSSOPVSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
4.21
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C29H39N7O
MW 501.68
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.46

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 8.1 6.405 8.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-lysine methyltransferase SMYD2 IC50 = 8.0 nM 8.1 Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovir... 31415173
N-lysine methyltransferase SMYD2 IC50 = 16.0 nM 7.8 Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovir... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in human MCF7 cells c... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in human MDA-MB-231 c... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in human HeLa cells c... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in human CAL120 cells... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in human U2OS cells c... 31415173
N-lysine methyltransferase SMYD2 IC50 = 1300.0 nM 5.89 Inhibition of V5-tagged SMYD2 (unknown origin) transfected in HEK293 cells co-tr... 31415173

Literature References

PubMed DOI Target Context # Activities
31415173 10.1021/acs.jmedchem.9b00112 N-lysine methyltransferase SMYD2 11
31415173 10.1021/acs.jmedchem.9b00112 Unchecked 5
31415173 10.1021/acs.jmedchem.9b00112 Histone-lysine N-methyltransferase KMT5B 2
31415173 10.1021/acs.jmedchem.9b00112 Histone-lysine N-methyltransferase KMT5C 2
31415173 10.1021/acs.jmedchem.9b00112 MCF7 1
31415173 10.1021/acs.jmedchem.9b00112 U2OS 1
31415173 10.1021/acs.jmedchem.9b00112 No relevant target 1

Data from ChEMBL 36 via Core Engine