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Compound Detail

CHEMBL4846435

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NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846435
Phase Preclinical
Structure Type MOL
InChI Key ZRFMDXMQBRKKOA-UHFFFAOYSA-N
11
Targets
14
Activities
2
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.86
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.59
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 C18H19N3O3
MW 325.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.27

Activity Summary

IC50 13 meas. best 9.15
EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.15 7.505 0.7 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 7.33 7.33 47.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.96 6.96 109.0 1
Histone deacetylase 6
CHEMBL1865
 EC50 6.85 6.85 140.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.85 6.85 140.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.63 6.63 235.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.56 6.56 276.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.45 5.885 356.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 6.34 6.34 454.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.19 6.19 651.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.19 6.19 650.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.28 5.28 5310.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1747.0 ng.hr.mL-1 Mus musculus
AUC 280.0 ng.hr.mL-1 Mus musculus
Cmax 11012.08 nM Mus musculus
Cmax 685.37 nM Mus musculus
T1/2 1.485 hr Mus musculus
T1/2 2.893 hr Homo sapiens
T1/2 2.117 hr Mus musculus
T1/2 6.667 hr Homo sapiens
T1/2 3.55 hr Mus musculus
T1/2 16.67 hr Homo sapiens
T1/2 0.44 hr Mus musculus
T1/2 2.9 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.7 nM 9.15 Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincub... 33830764
Cytochrome P450 2C19 IC50 = 47.0 nM 7.33 Inhibition of CYP2C19 (unknown origin) 33830764
Histone deacetylase 7 IC50 = 109.0 nM 6.96 Inhibition of recombinant human HDAC7 using Boc-Lys(TFA)-AMC as substrate preinc... 33830764
Histone deacetylase 6 EC50 = 140.0 nM 6.85 Inhibition of HDAC6 in human RPMI-8226 cells assessed as increase in tubulin ace... 33830764
Histone deacetylase 2 IC50 = 140.0 nM 6.85 Inhibition of recombinant human HDAC2 using Ac-GAK(Ac)-AMC as substrate preincub... 33830764
Histone deacetylase 3 IC50 = 235.0 nM 6.63 Inhibition of recombinant human HDAC3 using Ac-GAK(Ac)-AMC as substrate preincub... 33830764
Histone deacetylase 5 IC50 = 276.0 nM 6.56 Inhibition of recombinant human HDAC5 using Boc-Lys(TFA)-AMC as substrate preinc... 33830764
Histone deacetylase 1 IC50 = 356.0 nM 6.45 Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincub... 33830764
Histone deacetylase 4 IC50 = 454.0 nM 6.34 Inhibition of recombinant human HDAC4 using Boc-Lys(TFA)-AMC as substrate preinc... 33830764
Histone deacetylase 8 IC50 = 651.0 nM 6.19 Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preinc... 33830764
Histone deacetylase 9 IC50 = 650.0 nM 6.19 Inhibition of recombinant human HDAC9 using Boc-Lys(TFA)-AMC as substrate preinc... 33830764
Histone deacetylase 6 IC50 = 1370.0 nM 5.86 Inhibition of Nanoluc-fused HDAC6 CD2 (unknown origin) expressed in HEK293 cells... 33830764
Histone deacetylase 1 IC50 = 4830.0 nM 5.32 Inhibition of Nanoluc-fused HDAC1 (unknown origin) expressed in HEK293 cells inc... 33830764
Histone deacetylase 11 IC50 = 5310.0 nM 5.28 Inhibition of recombinant human HDAC11 expressed in HEK293T/17 cells using Boc-L... 33830764

Literature References

PubMed DOI Target Context # Activities
33830764 10.1021/acs.jmedchem.0c02210 ADMET 29
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 6 12
33830764 10.1021/acs.jmedchem.0c02210 Unchecked 9
33830764 10.1021/acs.jmedchem.0c02210 Mus musculus 7
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 1 2
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 7 1
33830764 10.1021/acs.jmedchem.0c02210 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33830764 10.1021/acs.jmedchem.0c02210 Cytochrome P450 3A4 1
33830764 10.1021/acs.jmedchem.0c02210 Cytochrome P450 2D6 1
33830764 10.1021/acs.jmedchem.0c02210 Cytochrome P450 2C19 1
33830764 10.1021/acs.jmedchem.0c02210 Cytochrome P450 2C9 1
33830764 10.1021/acs.jmedchem.0c02210 Cytochrome P450 1A2 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 11 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 9 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 5 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 4 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 3 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 2 1
33830764 10.1021/acs.jmedchem.0c02210 Histone deacetylase 8 1
33830764 10.1021/acs.jmedchem.0c02210 Class 1 histone deacetylase 1

Data from ChEMBL 36 via Core Engine