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Compound Detail

CHEMBL5179091

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COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179091
Phase Preclinical
Structure Type MOL
InChI Key KNLMZFKJTDDDQH-UHFFFAOYSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
4.52
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42N6O2
MW 506.70
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 6.66
Ki 2 meas. best 6.83
Kd 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 Kd 7.08 7.08 83.0 1
LSD1/CoREST complex
CHEMBL3137262
 Ki 6.83 6.83 149.0 1
THP-1
CHEMBL614245
 IC50 6.66 6.46 220.0 3
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Ki 6.16 6.16 690.0 1
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 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 = 83.0 nM 7.08 Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... 35525212
LSD1/CoREST complex Ki = 149.0 nM 6.83 Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... 35525212
THP-1 IC50 = 220.0 nM 6.66 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 390.0 nM 6.41 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
THP-1 IC50 = 490.0 nM 6.31 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 35525212
Histone-lysine N-methyltransferase EHMT2 Ki = 690.0 nM 6.16 Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... 35525212
MDA-MB-231 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 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 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 Histone-lysine N-methyltransferase EHMT2 1
35525212 10.1016/j.ejmech.2022.114410 MV4-11 1
35525212 10.1016/j.ejmech.2022.114410 Lysine-specific histone demethylase 1A 1
35525212 10.1016/j.ejmech.2022.114410 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine