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Compound Detail

CHEMBL4452620

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CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452620
Phase Preclinical
Structure Type MOL
InChI Key FMOQHLZNJFXULZ-UHFFFAOYSA-N
10
Targets
19
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.36
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O3
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.11

Activity Summary

IC50 18 meas. best 7.62
Ki 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.62 7.338 24.0 5
Histone deacetylase 6
CHEMBL1865
 Ki 7.46 7.46 35.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.73 6.73 187.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.61 6.61 245.0 2
Histone deacetylase 6
CHEMBL4739666
 IC50 6.57 6.57 269.0 1
MV4-11
CHEMBL613835
 IC50 6.24 6.24 576.0 3
Histone deacetylase 1
CHEMBL325
 IC50 6.22 6.22 605.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.05 6.05 899.0 1
HeLa
CHEMBL399
 IC50 5.6 5.6 2530.0 1
MOLM-13
CHEMBL3706572
 IC50 5.22 5.22 6000.0 1
Unchecked
CHEMBL612545
 IC50 4.48 4.48 33200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 10740.0 nM Mus musculus
F 19.8 % Mus musculus
T1/2 0.4717 hr Mus musculus
T1/2 0.01422 hr Mus musculus
T1/2 5.0 hr Mus musculus
Tmax 8.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 24.0 nM 7.62 Inhibition of HDAC6 (unknown origin) 32615502
Histone deacetylase 6 IC50 = 24.4 nM 7.61 Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... 31938464
Histone deacetylase 6 IC50 = 24.4 nM 7.61 Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus u... 32615502
Histone deacetylase 6 IC50 = 24.4 nM 7.61 Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated ... 37708798
Histone deacetylase 6 Ki = 35.0 nM 7.46 Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... 31938464
Histone deacetylase 3 IC50 = 187.0 nM 6.73 Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus u... 32615502
Histone deacetylase 3 IC50 = 187.0 nM 6.73 Inhibition of recombinant full length human HDAC3 expressed in baculovirus infec... 31938464
Histone deacetylase 8 IC50 = 245.0 nM 6.61 Inhibition of recombinant full length human HDAC8 expressed in baculovirus infec... 31938464
Histone deacetylase 8 IC50 = 245.0 nM 6.61 Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus u... 32615502
Histone deacetylase 6 IC50 = 269.0 nM 6.57 Inhibition of N-terminal 6 His-SUMO tagged Zebrafish HDAC6 CD2 domain expressed ... 32615502
MV4-11 IC50 = 576.0 nM 6.24 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 31938464
Histone deacetylase 6 IC50 = 580.0 nM 6.24 Inhibition of HDAC6 in human HeLa cells incubated for 15 mins by ELISA 31938464
MV4-11 IC50 = 580.0 nM 6.24 Cytotoxicity against human MV4-11 cells measured after 72 hrs by spectrophotomet... 32615502
MV4-11 IC50 = 576.0 nM 6.24 Cytotoxicity against human MV4-11 cells 32615502
Histone deacetylase 1 IC50 = 605.0 nM 6.22 Inhibition of recombinant full length human HDAC1 expressed in baculovirus infec... 31938464
Polyamine deacetylase HDAC10 IC50 = 899.0 nM 6.05 Inhibition of recombinant full length human HDAC10 expressed in baculovirus infe... 31938464
HeLa IC50 = 2530.0 nM 5.6 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31938464
MOLM-13 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MOLM13 cells assessed as reduction in cell viability ... 31938464
Unchecked IC50 = 33200.0 nM 4.48 Cytotoxicity against human MRC9 cells assessed as reduction in cell viability in... 31938464

Literature References

PubMed DOI Target Context # Activities
31938464 10.1021/acsmedchemlett.9b00471 MV4-11 17
31938464 10.1021/acsmedchemlett.9b00471 ADMET 11
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 6 5
32615502 10.1016/j.ejmech.2020.112411 Unchecked 3
32615502 10.1016/j.ejmech.2020.112411 Histone deacetylase 6 3
32615502 10.1016/j.ejmech.2020.112411 MV4-11 2
31938464 10.1021/acsmedchemlett.9b00471 MDA-MB-231 1
31938464 10.1021/acsmedchemlett.9b00471 MDA-MB-468 1
31938464 10.1021/acsmedchemlett.9b00471 Unchecked 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 1 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 2 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 4 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 5 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 7 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 9 1
37708798 10.1016/j.ejmech.2023.115800 Histone deacetylase 6 1
31938464 10.1021/acsmedchemlett.9b00471 MOLM-13 1
31938464 10.1021/acsmedchemlett.9b00471 No relevant target 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 11 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine