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Compound Detail

CHEMBL5272967

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Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272967
Phase Preclinical
Structure Type MOL
InChI Key TYTLARZOLKJSJU-JTHBVZDNSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.30
ALogP
4
HBA
4
HBD
110.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O2
MW 428.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 7.805 6.0 4
Histone deacetylase 1
CHEMBL325
 IC50 6.68 6.68 210.0 3
LSD1/CoREST complex
CHEMBL3137262
 IC50 6.48 6.48 330.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.48 6.48 330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Antiproliferative activity against human MET-1 cells incubated for 72 hrs by by ... 34107385
Unchecked IC50 = 6.0 nM 8.22 Antiproliferative activity against human MET-1 cells assessed as inhibition of c... 37487305
Unchecked IC50 = 41.0 nM 7.39 Antiproliferative activity against human SCCIC1 cells incubated for 72 hrs by by... 34107385
Unchecked IC50 = 41.0 nM 7.39 Antiproliferative activity against human SCCIC1 cells assessed as inhibition of ... 37487305
Histone deacetylase 1 IC50 = 210.0 nM 6.68 Inhibition of HDAC1 (unknown origin) 34107385
Histone deacetylase 1 IC50 = 210.0 nM 6.68 Inhibition of HDAC1 (unknown origin) by fluorescence based assay 38401457
Histone deacetylase 1 IC50 = 210.0 nM 6.68 Inhibition of HDAC1 (unknown origin) 37487305
LSD1/CoREST complex IC50 = 330.0 nM 6.48 Inhibition of human N-terminal GST-tagged LSD1 expressed in Escherichia coli usi... 34107385
Lysine-specific histone demethylase 1A IC50 = 330.0 nM 6.48 Inhibition of LSD1 (unknown origin) 37014989
Lysine-specific histone demethylase 1A IC50 = 330.0 nM 6.48 Inhibition of LSD-1 (unknown origin) 37487305

Literature References

PubMed DOI Target Context # Activities
34107385 10.1016/j.ejmech.2021.113588 Unchecked 2
37487305 10.1016/j.ejmech.2023.115673 Unchecked 2
34107385 10.1016/j.ejmech.2021.113588 Histone deacetylase 1 1
34107385 10.1016/j.ejmech.2021.113588 LSD1/CoREST complex 1
34107385 10.1016/j.ejmech.2021.113588 SK-MEL-5 1
38401457 10.1016/j.bmc.2024.117651 Histone deacetylase 1 1
37014989 10.1021/acs.jmedchem.2c01527 Lysine-specific histone demethylase 1A 1
37487305 10.1016/j.ejmech.2023.115673 Histone deacetylase 1 1
37487305 10.1016/j.ejmech.2023.115673 Lysine-specific histone demethylase 1A 1
37487305 10.1016/j.ejmech.2023.115673 SK-MEL-1 1

Data from ChEMBL 36 via Core Engine