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Compound Detail

CHEMBL3109980

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O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109980
Phase Preclinical
Structure Type MOL
InChI Key MMWFLIBCIOFXBI-BZUAXINKSA-N
8
Targets
10
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
3.11
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClNO4
MW 345.78
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.21

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 5
CHEMBL2563
 IC50 8.05 8.05 9.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.7 7.7 20.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.7 7.43 20.0 3
Histone deacetylase 9
CHEMBL4145
 IC50 7.3 7.3 50.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.08 6.08 830.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.33 5.33 4700.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.77 4.77 17000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.51 4.51 31000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 391.0 mL.min-1.kg-1 Homo sapiens
CL 1297.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 5 IC50 = 9.0 nM 8.05 Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 7 IC50 = 20.0 nM 7.7 Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 20.0 nM 7.7 Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 20.0 nM 7.7 Inhibition Assay: 5 μl of each solution of 1:20 diluted compound from above is t... -
Histone deacetylase 9 IC50 = 50.0 nM 7.3 Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 130.0 nM 6.89 Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... 24261862
Histone deacetylase 8 IC50 = 830.0 nM 6.08 Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate... 24261862
Histone deacetylase 3 IC50 = 4700.0 nM 5.33 Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as subs... 24261862
Histone deacetylase 1 IC50 = 17000.0 nM 4.77 Inhibition of human recombinant full length HDAC1 using (Ac)Arg-Gly-Lys(Ac) as s... 24261862
Histone deacetylase 2 IC50 = 31000.0 nM 4.51 Inhibition of human recombinant full length HDAC2 using (Ac)Arg-Gly-Lys(Ac) as s... 24261862

Literature References

PubMed DOI Target Context # Activities
24261862 10.1021/jm4011884 ADMET 3
24261862 10.1021/jm4011884 Histone deacetylase 4 3
24261862 10.1021/jm4011884 Liver microsome 1
24261862 10.1021/jm4011884 Histone deacetylase 2 1
24261862 10.1021/jm4011884 Histone deacetylase 1 1
24261862 10.1021/jm4011884 Histone deacetylase 8 1
24261862 10.1021/jm4011884 Histone deacetylase 3 1
24261862 10.1021/jm4011884 Histone deacetylase 9 1
24261862 10.1021/jm4011884 Histone deacetylase 7 1
24261862 10.1021/jm4011884 Histone deacetylase 5 1

Data from ChEMBL 36 via Core Engine