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Compound Detail

CHEMBL1895209

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COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1895209
Phase Preclinical
Structure Type MOL
InChI Key LDFAJFPHFKEJOI-UHFFFAOYSA-N
10
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
3.48
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N6O2
MW 476.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 19 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.75 7.75 18.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 7.0 6.744 100.0 5
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 6.16 6.16 700.0 1
BT-474
CHEMBL614529
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3405.0 1
MDA-MB-231
CHEMBL400
 IC50 5.37 5.37 4300.0 2
HepG2
CHEMBL395
 IC50 5.26 5.26 5500.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 4.62 4.62 24000.0 1
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 4.39 4.39 41000.0 2
Histone-lysine N-methyltransferase NSD3
CHEMBL3108646
 IC50 4.02 4.02 95000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antiplasmodial activity against Plasmodium falciparum 3D7 after 3 days by SYBR g... 29308121
Histone-lysine N-methyltransferase EHMT2 IC50 = 101.0 nM 7.0 Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM s... 25750706
Histone-lysine N-methyltransferase EHMT2 IC50 = 101.0 nM 7.0 Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as subs... 29308121
Histone-lysine N-methyltransferase EHMT2 IC50 = 100.0 nM 7.0 Inhibition of EHMT2 (unknown origin) 35531606
Histone-lysine N-methyltransferase EHMT2 IC50 = 100.0 nM 7.0 Inhibition of human recombinant EHMT2 G9a using SAM as substrate incubated for 1... 37156182
Histone-lysine N-methyltransferase EHMT1 IC50 = 700.0 nM 6.16 Inhibition of GLP (unknown origin) 37182335
Histone-lysine N-methyltransferase EHMT2 IC50 = 1900.0 nM 5.72 Inhibition of G9a (unknown origin) 37182335
BT-474 IC50 = 2100.0 nM 5.68 Cytotoxicity against human BT-474 cells assessed as inhibition of cell viability... 35531606
Unchecked IC50 = 3405.0 nM 5.47 Cytotoxicity against human WSU-FSCCL cells assessed as inhibition of cell viabil... 35531606
MDA-MB-231 IC50 = 4300.0 nM 5.37 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 35531606
MDA-MB-231 IC50 = 4320.0 nM 5.37 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 37156182
HepG2 IC50 = 5500.0 nM 5.26 Cytotoxicity against human HepG2 cells after 3 days by CellTiter blue assay 29308121
Histone-lysine N-methyltransferase EZH2 IC50 = 24000.0 nM 4.62 Inhibition of EZH2 (unknown origin) 37156182
Histone-lysine N-methyltransferase NSD2 IC50 = 41000.0 nM 4.39 Inhibition of human NSD2-SET using histone H3.1 as substrate incubated for 1 hr ... 34147909
Histone-lysine N-methyltransferase NSD2 IC50 = 41000.0 nM 4.39 Inhibition of human NSD2 SET domain assessed as reduction in H3K36 methylation 37182335
Histone-lysine N-methyltransferase NSD3 IC50 = 95000.0 nM 4.02 Inhibition of human NSD3-SET using histone H3.1 as substrate incubated for 1 hr ... 34147909
Histone-lysine N-methyltransferase NSD3 IC50 = 95000.0 nM 4.02 Inhibition of human NSD3 SET domain assessed as reduction in H3K36 methylation 37182335

Literature References

PubMed DOI Target Context # Activities
25750706 10.1039/c4md00274a Histone-lysine N-methyltransferase EHMT2 4
29308121 10.1039/C7MD00052A Unchecked 2
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EHMT2 1
37182335 10.1016/j.ejmech.2023.115440 Histone-lysine N-methyltransferase EHMT1 1
37182335 10.1016/j.ejmech.2023.115440 Histone-lysine N-methyltransferase NSD3 1
37182335 10.1016/j.ejmech.2023.115440 Histone-lysine N-methyltransferase NSD2 1
37182335 10.1016/j.ejmech.2023.115440 Histone-lysine N-methyltransferase, H3 lysine-36 specific 1
37156182 10.1016/j.ejmech.2023.115461 MCF-10A 1
37156182 10.1016/j.ejmech.2023.115461 Histone-lysine N-methyltransferase EHMT2 1
37156182 10.1016/j.ejmech.2023.115461 MDA-MB-231 1
37156182 10.1016/j.ejmech.2023.115461 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 BT-474 1
35531606 10.1021/acs.jmedchem.2c00047 Unchecked 1
35531606 10.1021/acs.jmedchem.2c00047 MDA-MB-231 1
34147909 10.1016/j.ejmech.2021.113592 Histone-lysine N-methyltransferase NSD3 1
34147909 10.1016/j.ejmech.2021.113592 Histone-lysine N-methyltransferase NSD2 1
34147909 10.1016/j.ejmech.2021.113592 Histone-lysine N-methyltransferase, H3 lysine-36 specific 1
29308121 10.1039/C7MD00052A HepG2 1
29308121 10.1039/C7MD00052A Plasmodium falciparum 1
29308121 10.1039/C7MD00052A Histone-lysine N-methyltransferase EHMT2 1

Data from ChEMBL 36 via Core Engine