Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5202637

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202637
Phase Preclinical
Structure Type MOL
InChI Key CLMKFAVBRRFUGX-UHFFFAOYSA-N
9
Targets
16
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
5.66
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N6O2
MW 554.74
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.12

Activity Summary

IC50 13 meas. best 6.89
Ki 2 meas. best 6.97
Kd 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 Kd 7.17 7.17 67.0 1
LSD1/CoREST complex
CHEMBL3137262
 Ki 6.97 6.97 108.0 1
THP-1
CHEMBL614245
 IC50 6.89 6.7433 130.0 3
MDA-MB-231
CHEMBL400
 IC50 6.4 6.4 400.0 1
SJRH30
CHEMBL1075575
 IC50 6.17 6.0333 680.0 3
RD
CHEMBL614144
 IC50 6.14 6.04 730.0 3
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Ki 4.41 4.41 39400.0 1
N-lysine methyltransferase KMT5A
CHEMBL1795176
 IC50 4.0 4.0 100000.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 4.0 4.0 100000.0 1
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex Kd = 67.0 nM 7.17 Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... 35525212
LSD1/CoREST complex Ki = 108.0 nM 6.97 Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... 35525212
THP-1 IC50 = 130.0 nM 6.89 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 170.0 nM 6.77 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 270.0 nM 6.57 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
MDA-MB-231 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35525212
SJRH30 IC50 = 680.0 nM 6.17 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
RD IC50 = 730.0 nM 6.14 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
RD IC50 = 850.0 nM 6.07 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
SJRH30 IC50 = 960.0 nM 6.02 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
RD IC50 = 1230.0 nM 5.91 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
SJRH30 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
Histone-lysine N-methyltransferase EHMT2 Ki = 39400.0 nM 4.41 Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... 35525212
N-lysine methyltransferase KMT5A IC50 = 100000.0 nM 4.0 Inhibition of SETD8 (unknown origin) using [3H]SAM and HeLa nucleosomes as subst... 35525212
Histone-lysine N-methyltransferase EZH2 IC50 = 100000.0 nM 4.0 Inhibition of EZH2 (unknown origin) using [3H]SAM and chicken core histone as su... 35525212
Protein arginine N-methyltransferase 1 IC50 = 100000.0 nM 4.0 Inhibition of PRMT1 (unknown origin) using [3H]SAM and chicken histone 4 as subs... 35525212

Literature References

PubMed DOI Target Context # Activities
35525212 10.1016/j.ejmech.2022.114410 SJRH30 5
35525212 10.1016/j.ejmech.2022.114410 RD 5
35525212 10.1016/j.ejmech.2022.114410 MV4-11 4
35525212 10.1016/j.ejmech.2022.114410 Lysine-specific histone demethylase 1A 4
35525212 10.1016/j.ejmech.2022.114410 THP-1 3
35525212 10.1016/j.ejmech.2022.114410 LSD1/CoREST complex 2
35525212 10.1016/j.ejmech.2022.114410 Histone-lysine N-methyltransferase, H3 lysine-79 specific 2
35525212 10.1016/j.ejmech.2022.114410 N-lysine methyltransferase KMT5A 2
35525212 10.1016/j.ejmech.2022.114410 Histone-lysine N-methyltransferase EZH2 2
35525212 10.1016/j.ejmech.2022.114410 Protein arginine N-methyltransferase 1 2
35525212 10.1016/j.ejmech.2022.114410 Amine oxidase [flavin-containing] A 2
35525212 10.1016/j.ejmech.2022.114410 Amine oxidase [flavin-containing] B 2
35525212 10.1016/j.ejmech.2022.114410 HMEC 2
35525212 10.1016/j.ejmech.2022.114410 Mesenchymal stem cells 1
35525212 10.1016/j.ejmech.2022.114410 MDA-MB-231 1
35525212 10.1016/j.ejmech.2022.114410 Unchecked 1
35525212 10.1016/j.ejmech.2022.114410 Histone-lysine N-methyltransferase EHMT2 1

Data from ChEMBL 36 via Core Engine