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Compound Detail

CHEMBL467998

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O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467998
Phase Preclinical
Structure Type MOL
InChI Key MCBLTIJBXHJWBL-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
1.75
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O4
MW 303.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.27

Activity Summary

IC50 11 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.21 7.21 61.9 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.8 6.8 158.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.19 6.19 644.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.07 6.07 852.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.77 5.77 1690.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.45 5.45 3580.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.4 5.4 4000.0 1
HuP-T3
CHEMBL1075477
 IC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.3 5.3 5000.0 2
BXPC-3
CHEMBL614530
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 61.9 nM 7.21 Inhibition of HDAC6 after 17 hrs 18642892
Histone deacetylase 3 IC50 = 158.0 nM 6.8 Inhibition of HDAC3 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 644.0 nM 6.19 Inhibition of HDAC1 after 17 hrs 18642892
Polyamine deacetylase HDAC10 IC50 = 852.0 nM 6.07 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 2 IC50 = 1690.0 nM 5.77 Inhibition of HDAC2 after 17 hrs 18642892
Histone deacetylase 8 IC50 = 3580.0 nM 5.45 Inhibition of HDAC8 after 17 hrs 18642892
MIA PaCa-2 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
HuP-T3 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antiproliferative activity against human Panc04.03 cells after 72 hrs by MTT ass... 18642892
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antiproliferative activity against human SU.86.86 cells after 72 hrs by MTT assa... 18642892
BXPC-3 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 18642892

Literature References

PubMed DOI Target Context # Activities
18642892 10.1021/jm8002894 NON-PROTEIN TARGET 2
18642892 10.1021/jm8002894 Histone deacetylase 1 1
18642892 10.1021/jm8002894 Histone deacetylase 2 1
18642892 10.1021/jm8002894 Histone deacetylase 3 1
18642892 10.1021/jm8002894 Histone deacetylase 8 1
18642892 10.1021/jm8002894 Histone deacetylase 6 1
18642892 10.1021/jm8002894 Polyamine deacetylase HDAC10 1
18642892 10.1021/jm8002894 BXPC-3 1
18642892 10.1021/jm8002894 HuP-T3 1
18642892 10.1021/jm8002894 MIA PaCa-2 1
18642892 10.1021/jm8002894 HMEC 1
18642892 10.1021/jm8002894 ADMET 1

Data from ChEMBL 36 via Core Engine