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Compound Detail

CHEMBL5433364

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O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(N4CCOCC4)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433364
Phase Preclinical
Structure Type MOL
InChI Key DUVLXIGHBVSHMD-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.63
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O4
MW 432.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.81 8.81 1.5 1
THP-1
CHEMBL614245
 IC50 6.51 6.51 310.0 1
MOLT-4
CHEMBL614177
 IC50 6.43 6.43 370.0 1
MV4-11
CHEMBL613835
 IC50 6.38 6.38 420.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 690.0 1
MGC-803
CHEMBL3706566
 IC50 6.07 6.07 860.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.62 5.62 2390.0 1
A549
CHEMBL392
 IC50 5.6 5.6 2510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.53 nM 8.81 Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce... 37086699
THP-1 IC50 = 310.0 nM 6.51 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 37086699
MOLT-4 IC50 = 370.0 nM 6.43 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 37086699
MV4-11 IC50 = 420.0 nM 6.38 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37086699
HCT-116 IC50 = 690.0 nM 6.16 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37086699
MGC-803 IC50 = 860.0 nM 6.07 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 37086699
Lysine-specific histone demethylase 1A IC50 = 2390.0 nM 5.62 Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by ... 37086699
A549 IC50 = 2510.0 nM 5.6 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37086699

Literature References

PubMed DOI Target Context # Activities
37086699 10.1016/j.ejmech.2023.115367 Histone deacetylase 1 2
37086699 10.1016/j.ejmech.2023.115367 THP-1 2
37086699 10.1016/j.ejmech.2023.115367 Lysine-specific histone demethylase 1A 1
37086699 10.1016/j.ejmech.2023.115367 MGC-803 1
37086699 10.1016/j.ejmech.2023.115367 A549 1
37086699 10.1016/j.ejmech.2023.115367 HCT-116 1
37086699 10.1016/j.ejmech.2023.115367 MOLT-4 1
37086699 10.1016/j.ejmech.2023.115367 MV4-11 1
37086699 10.1016/j.ejmech.2023.115367 GES1 1

Data from ChEMBL 36 via Core Engine