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Compound Detail

CHEMBL5198334

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C#CCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198334
Phase Preclinical
Structure Type MOL
InChI Key FOGVZOPDYOPZAB-UHFFFAOYSA-N
6
Targets
13
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
4.09
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N6O2
MW 502.66
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

IC50 10 meas. best 6.8
Ki 2 meas. best 6.82
Kd 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 Kd 7.19 7.19 64.0 1
LSD1/CoREST complex
CHEMBL3137262
 Ki 6.82 6.82 153.0 1
THP-1
CHEMBL614245
 IC50 6.8 6.55 160.0 3
SJRH30
CHEMBL1075575
 IC50 5.85 5.8067 1420.0 3
RD
CHEMBL614144
 IC50 5.85 5.6367 1420.0 3
MDA-MB-231
CHEMBL400
 IC50 5.47 5.47 3400.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Ki 4.58 4.58 26100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex Kd = 64.0 nM 7.19 Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... 35525212
LSD1/CoREST complex Ki = 153.0 nM 6.82 Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... 35525212
THP-1 IC50 = 160.0 nM 6.8 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 340.0 nM 6.47 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 420.0 nM 6.38 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
RD IC50 = 1420.0 nM 5.85 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
SJRH30 IC50 = 1420.0 nM 5.85 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
SJRH30 IC50 = 1530.0 nM 5.82 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
SJRH30 IC50 = 1760.0 nM 5.75 Antiproliferative activity against human Rh30 cells assessed as inhibition of ce... 35525212
RD IC50 = 1920.0 nM 5.72 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
MDA-MB-231 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35525212
RD IC50 = 4560.0 nM 5.34 Antiproliferative activity against human RD cells assessed as inhibition of cell... 35525212
Histone-lysine N-methyltransferase EHMT2 Ki = 26100.0 nM 4.58 Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... 35525212

Literature References

PubMed DOI Target Context # Activities
35525212 10.1016/j.ejmech.2022.114410 RD 5
35525212 10.1016/j.ejmech.2022.114410 SJRH30 5
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 MV4-11 3
35525212 10.1016/j.ejmech.2022.114410 LSD1/CoREST complex 2
35525212 10.1016/j.ejmech.2022.114410 Histone-lysine N-methyltransferase EHMT2 1
35525212 10.1016/j.ejmech.2022.114410 MDA-MB-231 1
35525212 10.1016/j.ejmech.2022.114410 Mesenchymal stem cells 1

Data from ChEMBL 36 via Core Engine