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Compound Detail

CHEMBL4798111

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C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798111
Phase Preclinical
Structure Type MOL
InChI Key DBWSFWPXCPNWRZ-NEPJUHHUSA-N
12
Targets
14
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.36
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N4O2
MW 382.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

IC50 13 meas. best 8.0
Kd 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 8.0 7.7 10.0 2
Unchecked
CHEMBL612545
 IC50 8.0 6.65 10.0 2
Histone deacetylase 5
CHEMBL2563
 IC50 7.7 7.7 20.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.7 7.7 20.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.52 7.52 30.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.7 5.7 2000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Kd 5.41 5.41 3900.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.0 5.0 10000.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 5.0 5.0 9900.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.77 4.77 17000.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 4.66 4.66 22000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 86.0 mL.min-1.kg-1 Mus musculus
CL 70.0 mL.min-1.kg-1 Mus musculus
F 100.0 % Mus musculus
Fu 0.73 - Mus musculus
Fu 0.17 - Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 3.8 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 10.0 nM 8.0 Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... 33738065
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Class 2A HDAC in human HEK293 cells using Boc-Lys(TFA) as substrat... 33738065
Histone deacetylase 5 IC50 = 20.0 nM 7.7 Inhibition of HDAC5 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... 33738065
Histone deacetylase 7 IC50 = 20.0 nM 7.7 Inhibition of HDAC7 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... 33738065
Histone deacetylase 9 IC50 = 30.0 nM 7.52 Inhibition of HDAC9 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... 33738065
Histone deacetylase 4 IC50 = 40.0 nM 7.4 Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC ... 33738065
Histone deacetylase 8 IC50 = 2000.0 nM 5.7 Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA) as substrate by fluoroge... 33738065
Voltage-gated inwardly rectifying potassium channel KCNH2 Kd = 3900.0 nM 5.41 Inhibition of human ERG 33738065
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of Class 1/2b HDAC in human Jurkat E6.1 cells using Boc-Lys-(Ac)-AMC ... 33738065
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 10000.0 nM 5.0 Inhibition of HDAC3/NCOR2 (unknown origin) using Boc-Lys(Ac) as substrate by flu... 33738065
Class 1 histone deacetylase IC50 = 9900.0 nM 5.0 Inhibition of Class 1 HDAC in human HEK293 cells using H4K12 as substrate by flu... 33738065
Histone deacetylase 1 IC50 = 17000.0 nM 4.77 Inhibition of HDAC1 (unknown origin) using Ac-Arg-Gly-Lys(Ac) as substrate by fl... 33738065
Histone deacetylase 6 IC50 = 22000.0 nM 4.66 Inhibition of HDAC6 (unknown origin) expressed in human HEK-Freestyle cells usin... 33738065
Histone deacetylase 2 IC50 = 27000.0 nM 4.57 Inhibition of HDAC2 (unknown origin) using Ac-Arg-Gly-Lys(Ac) as substrate by fl... 33738065

Literature References

PubMed DOI Target Context # Activities
33738065 10.1021/acsmedchemlett.0c00532 ADMET 39
33738065 10.1021/acsmedchemlett.0c00532 Unchecked 17
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 4 3
33738065 10.1021/acsmedchemlett.0c00532 Cytochrome P450 3A4 2
33738065 10.1021/acsmedchemlett.0c00532 Muscarinic acetylcholine receptor M4 2
33738065 10.1021/acsmedchemlett.0c00532 Muscarinic acetylcholine receptor M3 2
33738065 10.1021/acsmedchemlett.0c00532 Muscarinic acetylcholine receptor M2 2
33738065 10.1021/acsmedchemlett.0c00532 Muscarinic acetylcholine receptor M1 2
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 6 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 8 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
33738065 10.1021/acsmedchemlett.0c00532 No relevant target 1
33738065 10.1021/acsmedchemlett.0c00532 Class 1 histone deacetylase 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 2 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 1 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 9 1
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 7 1
33738065 10.1021/acsmedchemlett.0c00532 Muscarinic acetylcholine receptor M5 1
33738065 10.1021/acsmedchemlett.0c00532 Sigma non-opioid intracellular receptor 1 1
33738065 10.1021/acsmedchemlett.0c00532 Voltage-dependent L-type calcium channel subunit alpha-1C 1

Data from ChEMBL 36 via Core Engine