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Compound Detail

CHEMBL3109630

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COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109630
Phase Preclinical
Structure Type MOL
InChI Key BKCDJTRMYWSXMC-UHFFFAOYSA-N
3
Targets
24
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.98
ALogP
5
HBA
1
HBD
60.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H27N3O2
MW 329.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.21

Activity Summary

IC50 20 meas. best 8.55
Kd 3 meas. best 6.96
EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 8.55 8.4218 2.8 11
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 7.96 7.43 11.0 5
Spindlin-1
CHEMBL4523509
 IC50 7.14 6.5925 72.0 4
Spindlin-1
CHEMBL4523509
 Kd 6.96 6.7067 110.0 3
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 2.8 nM 8.55 Inhibition of G9a (unknown origin) 35718104
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.0 nM 8.52 Inhibition of G9a (unknown origin)-mediated incorporation of methyl group from [... 24900801
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.0 nM 8.52 Inhibition of G9a (unknown origin) 31260300
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.0 nM 8.52 Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB000021... -
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.3 nM 8.48 Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide a... 24900801
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.3 nM 8.48 Inhibition of G9a (unknown origin) 25406944
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.3 nM 8.48 Inhibition of G9a (unknown origin) 27720557
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.3 nM 8.48 Inhibition of G9a (unknown origin) 36882960
Histone-lysine N-methyltransferase EHMT2 IC50 = 3.3 nM 8.48 Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues)... 37974951
Histone-lysine N-methyltransferase EHMT2 IC50 = 5.8 nM 8.24 Inhibition of G9a (unknown origin) assessed as effect on H3K9 methylation by cel... 35718104
Histone-lysine N-methyltransferase EHMT1 IC50 = 11.0 nM 7.96 Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residue... 31350126
Histone-lysine N-methyltransferase EHMT2 IC50 = 13.0 nM 7.89 Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residue... 31350126
Histone-lysine N-methyltransferase EHMT1 IC50 = 38.0 nM 7.42 Inhibition of GLP (unknown origin)-mediated incorporation of methyl group from [... 24900801
Histone-lysine N-methyltransferase EHMT1 IC50 = 38.0 nM 7.42 Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB000021... -
Histone-lysine N-methyltransferase EHMT1 IC50 = 38.0 nM 7.42 Inhibition of GLP (unknown origin) 36882960
Spindlin-1 IC50 = 72.0 nM 7.14 Inhibition of biotin-H3(1-23)K4me3 binding to recombinant human C-terminal His6-... 31260300
Spindlin-1 Kd = 110.0 nM 6.96 Inhibition of H3(1-12)K4me3 binding to recombinant human C-terminal His6-tagged ... 31260300
Histone-lysine N-methyltransferase EHMT1 IC50 = 118.1 nM 6.93 Inhibition of GLP (unknown origin) 35718104
Spindlin-1 Kd = 180.0 nM 6.75 Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expr... 31550156
Spindlin-1 IC50 = 186.0 nM 6.73 Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expr... 31550156

Literature References

PubMed DOI Target Context # Activities
33407944 10.1186/s40709-020-00132-3 FLC clone 745 33
24900801 10.1021/ml400496h Unchecked 22
26147105 10.1371/journal.pone.0131716 Histone-lysine N-methyltransferase EHMT2 16
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4689842 Fibroblast 7
26147105 10.1371/journal.pone.0131716 MV4-11 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
26147105 10.1371/journal.pone.0131716 Unchecked 6
33407944 10.1186/s40709-020-00132-3 Histone-lysine N-methyltransferase EHMT1/EHMT2 6
24900801 10.1021/ml400496h Histone-lysine N-methyltransferase EHMT2 5
33407944 10.1186/s40709-020-00132-3 K562 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
26147105 10.1371/journal.pone.0131716 ADMET 5
31550156 10.1021/acs.jmedchem.9b00562 Spindlin-1 4
33407944 10.1186/s40709-020-00132-3 Unchecked 4
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26147105 10.1371/journal.pone.0131716 HT-1080 3

Data from ChEMBL 36 via Core Engine