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Compound Detail

CHEMBL1232432

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

Basic Information

ChEMBL ID CHEMBL1232432
Phase Preclinical
Structure Type MOL
InChI Key YYFDMPHIONBOKZ-UHFFFAOYSA-N
8
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.09
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N6O2
MW 478.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 15 meas. best 6.91
Kd 7 meas. best 6.61
Ki 4 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.91 6.51 123.0 2
LSD1/CoREST complex
CHEMBL3137262
 Kd 6.61 6.61 243.0 3
Lysine-specific histone demethylase 1A
CHEMBL6136
 Kd 6.61 6.61 243.0 3
THP-1
CHEMBL614245
 IC50 6.42 6.29 380.0 3
LSD1/CoREST complex
CHEMBL3137262
 Ki 6.36 6.36 440.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 6.36 6.36 440.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Ki 6.17 6.17 680.0 1
MV4-11
CHEMBL613835
 IC50 6.05 6.05 890.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.92 5.92 1200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.8 5.8 1600.0 1
SJRH30
CHEMBL1075575
 IC50 5.59 5.4967 2570.0 3
RD
CHEMBL614144
 IC50 5.55 5.4033 2820.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 123.0 nM 6.91 Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as subs... 29308121
Lysine-specific histone demethylase 1A Kd = 243.0 nM 6.61 Binding affinity to LSD1 (unknown origin) assessed as dissociation constant 38401457
Lysine-specific histone demethylase 1A Kd = 243.0 nM 6.61 Binding affinity to LSD1 (unknown origin) assessed as dissociation constant by f... 34107385
LSD1/CoREST complex Kd = 243.0 nM 6.61 Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3K4... 33619958
LSD1/CoREST complex Kd = 243.0 nM 6.61 Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... 35525212
LSD1/CoREST complex Kd = 243.0 nM 6.61 Binding affinity to LSD1/CoREST (unknown origin) expressed in Escherichia coli 33479691
Lysine-specific histone demethylase 1A Kd = 243.0 nM 6.61 Binding affinity to LSD1 (unknown origin) 30472603
THP-1 IC50 = 380.0 nM 6.42 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
Lysine-specific histone demethylase 1A Ki = 440.0 nM 6.36 Binding affinity to LSD1 (unknown origin) assessed as inhibition constant 38401457
LSD1/CoREST complex Ki = 440.0 nM 6.36 Inhibition of human LSD1-CoREST expressed in Escherichia coli assessed as inhibi... 36537915
LSD1/CoREST complex Ki = 440.0 nM 6.36 Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... 35525212
THP-1 IC50 = 510.0 nM 6.29 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
Histone-lysine N-methyltransferase EHMT2 Ki = 680.0 nM 6.17 Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... 35525212
THP-1 IC50 = 690.0 nM 6.16 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
Histone-lysine N-methyltransferase EHMT2 IC50 = 778.0 nM 6.11 Inhibition of human G9a expressed in HEK293 cells 38401457
MV4-11 IC50 = 890.0 nM 6.05 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 38401457
MV4-11 IC50 = 890.0 nM 6.05 Antiproliferative activity against human MV4-11 cells 34107385
Lysine-specific histone demethylase 1A IC50 = 1200.0 nM 5.92 Inhibition of human LSD1 (unknown orgin) 34107385
MDA-MB-231 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35525212
SJRH30 IC50 = 2570.0 nM 5.59 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 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 4
34107385 10.1016/j.ejmech.2021.113588 Lysine-specific histone demethylase 1A 3
35525212 10.1016/j.ejmech.2022.114410 THP-1 3
35525212 10.1016/j.ejmech.2022.114410 Lysine-specific histone demethylase 1A 3
29308121 10.1039/C7MD00052A Unchecked 2
38401457 10.1016/j.bmc.2024.117651 Lysine-specific histone demethylase 1A 2
36537915 10.1021/acs.jmedchem.2c01324 LSD1/CoREST complex 2
35525212 10.1016/j.ejmech.2022.114410 LSD1/CoREST complex 2
38401457 10.1016/j.bmc.2024.117651 MV4-11 1
29308121 10.1039/C7MD00052A Histone-lysine N-methyltransferase EHMT2 1
34107385 10.1016/j.ejmech.2021.113588 MV4-11 1
33619958 10.1021/acs.jmedchem.0c02176 LSD1/CoREST complex 1
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 MV4-11 1
35525212 10.1016/j.ejmech.2022.114410 Histone-lysine N-methyltransferase EHMT2 1
33479691 10.1039/d0md00141d LSD1/CoREST complex 1
30472603 10.1016/j.ejmech.2018.11.035 Lysine-specific histone demethylase 1A 1
29308121 10.1039/C7MD00052A HepG2 1

Data from ChEMBL 36 via Core Engine