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Compound Detail

CHEMBL5084881

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O=C(NO)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084881
Phase Preclinical
Structure Type MOL
InChI Key UIQIHYANPYDABS-SNAWJCMRSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.88
ALogP
4
HBA
3
HBD
82.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15FN2O3
MW 350.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.55

Activity Summary

IC50 10 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.4 6.4 400.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.82 5.82 1510.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.69 5.69 2060.0 2
MGC-803
CHEMBL3706566
 IC50 5.57 5.57 2710.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.45 5.45 3550.0 2
HCT-116
CHEMBL394
 IC50 5.41 5.41 3890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 400.0 nM 6.4 Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated ... 33957387
Histone deacetylase 6 IC50 = 400.0 nM 6.4 Inhibition of HDAC6 (unknown origin) 34915312
Histone deacetylase 1 IC50 = 1510.0 nM 5.82 Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated ... 33957387
Histone deacetylase 1 IC50 = 1510.0 nM 5.82 Inhibition of HDAC1 (unknown origin) 34915312
Histone deacetylase 2 IC50 = 2060.0 nM 5.69 Inhibition of HDAC2 (unknown origin) using Ac-peptide as substrate preincubated ... 33957387
Histone deacetylase 2 IC50 = 2060.0 nM 5.69 Inhibition of HDAC2 (unknown origin) 34915312
MGC-803 IC50 = 2710.0 nM 5.57 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 33957387
Lysine-specific histone demethylase 1A IC50 = 3570.0 nM 5.45 Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed ... 33957387
Lysine-specific histone demethylase 1A IC50 = 3550.0 nM 5.45 Inhibition of LSD1 (unknown origin) 34915312
HCT-116 IC50 = 3890.0 nM 5.41 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 33957387

Literature References

PubMed DOI Target Context # Activities
33957387 10.1016/j.ejmech.2021.113453 Lysine-specific histone demethylase 1A 1
33957387 10.1016/j.ejmech.2021.113453 Histone deacetylase 1 1
33957387 10.1016/j.ejmech.2021.113453 Histone deacetylase 5 1
33957387 10.1016/j.ejmech.2021.113453 Histone deacetylase 6 1
33957387 10.1016/j.ejmech.2021.113453 HCT-116 1
33957387 10.1016/j.ejmech.2021.113453 MGC-803 1
33957387 10.1016/j.ejmech.2021.113453 Histone deacetylase 2 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Histone deacetylase 1 1
34915312 10.1016/j.ejmech.2021.114042 Histone deacetylase 2 1
34915312 10.1016/j.ejmech.2021.114042 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine