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Compound Detail

CHEMBL5440196

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Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440196
Phase Preclinical
Structure Type MOL
InChI Key LRJQZDPAGCKASQ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.25
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN3O3
MW 379.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.39 8.39 4.1 1
MV4-11
CHEMBL613835
 IC50 6.42 6.42 380.0 1
MOLT-4
CHEMBL614177
 IC50 6.32 6.32 480.0 1
THP-1
CHEMBL614245
 IC50 6.11 6.11 770.0 1
HCT-116
CHEMBL394
 IC50 5.85 5.85 1410.0 1
MGC-803
CHEMBL3706566
 IC50 5.75 5.75 1790.0 1
A549
CHEMBL392
 IC50 5.5 5.5 3170.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.3 5.3 5020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 4.08 nM 8.39 Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce... 37086699
MV4-11 IC50 = 380.0 nM 6.42 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37086699
MOLT-4 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 37086699
THP-1 IC50 = 770.0 nM 6.11 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 37086699
HCT-116 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37086699
MGC-803 IC50 = 1790.0 nM 5.75 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 37086699
A549 IC50 = 3170.0 nM 5.5 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37086699
Lysine-specific histone demethylase 1A IC50 = 5020.0 nM 5.3 Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by ... 37086699

Literature References

PubMed DOI Target Context # Activities
37086699 10.1016/j.ejmech.2023.115367 Lysine-specific histone demethylase 1A 1
37086699 10.1016/j.ejmech.2023.115367 Histone deacetylase 1 1
37086699 10.1016/j.ejmech.2023.115367 THP-1 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