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Compound Detail

CHEMBL5180796

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O=C(NO)c1ccc(Cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180796
Phase Preclinical
Structure Type MOL
InChI Key UPBKPOXZZHXUGF-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
1.79
ALogP
8
HBA
3
HBD
125.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O4
MW 446.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 10 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.35 8.35 4.5 1
MV4-11
CHEMBL613835
 IC50 7.05 7.05 90.0 1
K562
CHEMBL385
 IC50 6.92 6.92 120.0 1
HL-60
CHEMBL383
 IC50 6.46 6.46 350.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.43 6.43 373.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
HGC-27
CHEMBL1075463
 IC50 6.06 6.06 880.0 1
HepG2
CHEMBL395
 IC50 5.92 5.92 1190.0 1
A549
CHEMBL392
 IC50 4.96 4.96 11030.0 1
HCT-116
CHEMBL394
 IC50 4.79 4.79 16360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 4.5 nM 8.35 Inhibition of HDAC6 (unknown origin) 36272186
MV4-11 IC50 = 90.0 nM 7.05 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36272186
K562 IC50 = 120.0 nM 6.92 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36272186
HL-60 IC50 = 350.0 nM 6.46 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36272186
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 373.0 nM 6.43 Inhibition of PI3Kalpha (unknown origin) by mobility shift assay 36272186
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36272186
HGC-27 IC50 = 880.0 nM 6.06 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 36272186
HepG2 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36272186
A549 IC50 = 11030.0 nM 4.96 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36272186
HCT-116 IC50 = 16360.0 nM 4.79 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36272186

Literature References

PubMed DOI Target Context # Activities
36272186 10.1016/j.bmc.2022.117067 MV4-11 28
36272186 10.1016/j.bmc.2022.117067 Histone deacetylase 6 3
36272186 10.1016/j.bmc.2022.117067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
36272186 10.1016/j.bmc.2022.117067 HL-60 1
36272186 10.1016/j.bmc.2022.117067 K562 1
36272186 10.1016/j.bmc.2022.117067 HCT-116 1
36272186 10.1016/j.bmc.2022.117067 A549 1
36272186 10.1016/j.bmc.2022.117067 HGC-27 1
36272186 10.1016/j.bmc.2022.117067 HepG2 1
36272186 10.1016/j.bmc.2022.117067 MCF7 1
36272186 10.1016/j.bmc.2022.117067 Unchecked 1

Data from ChEMBL 36 via Core Engine