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Compound Detail

CHEMBL3655978

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O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655978
Phase Preclinical
Structure Type MOL
InChI Key IYBURCQQEUNLDL-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.01
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19FN4O2
MW 330.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 13 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.15 8.13 7.0 6
Histone deacetylase 1
CHEMBL325
 IC50 5.67 5.67 2123.0 3
Histone deacetylase 2
CHEMBL1937
 IC50 5.59 5.59 2570.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 4.95 4.95 11223.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Mus musculus
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 7.0 nM 8.15 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 7.0 nM 8.15 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 7.5 nM 8.12 Inhibition of HADC6 (unknown origin) 31415174
Histone deacetylase 6 IC50 = 7.5 nM 8.12 Inhibition of N-terminal GST-tagged full-length human HDAC6 expressed in Sf9 inf... 33799069
Histone deacetylase 6 IC50 = 7.5 nM 8.12 Inhibition of N-terminal GST-tagged HDAC6 (unknown origin) expressed in baculovi... 34992037
Histone deacetylase 6 IC50 = 7.5 nM 8.12 Inhibition of N terminal GST-tagged HDAC6 (unknown origin) expressed in a baculo... 34619465
Histone deacetylase 1 IC50 = 2123.0 nM 5.67 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 1 IC50 = 2123.0 nM 5.67 Inhibition of HADC1 (unknown origin) 31415174
Histone deacetylase 1 IC50 = 2123.0 nM 5.67 Inhibition of N-terminal GST-tagged HDAC1 (unknown origin) expressed in baculovi... 34992037
Histone deacetylase 2 IC50 = 2570.0 nM 5.59 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 2 IC50 = 2570.0 nM 5.59 Inhibition of N-terminal GST-tagged HDAC2 (unknown origin) expressed in baculovi... 34992037
Histone deacetylase 3 IC50 = 11223.0 nM 4.95 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 3 IC50 = 11223.0 nM 4.95 Inhibition of N-terminal GST-tagged HDAC3 (unknown origin) expressed in baculovi... 34992037

Literature References

PubMed DOI Target Context # Activities
34992037 10.1016/j.ejmech.2021.114090 ADMET 2
34619465 10.1016/j.ejmech.2021.113874 ADMET 2
31415174 10.1021/acs.jmedchem.9b00924 Histone deacetylase 1 1
31415174 10.1021/acs.jmedchem.9b00924 Histone deacetylase 6 1
33799069 10.1016/j.ejmech.2021.113383 ADMET 1
33799069 10.1016/j.ejmech.2021.113383 Histone deacetylase 6 1
34992037 10.1016/j.ejmech.2021.114090 Histone deacetylase 1 1
34992037 10.1016/j.ejmech.2021.114090 Histone deacetylase 3 1
34992037 10.1016/j.ejmech.2021.114090 Histone deacetylase 2 1
34992037 10.1016/j.ejmech.2021.114090 Histone deacetylase 6 1
34619465 10.1016/j.ejmech.2021.113874 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine