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Compound Detail

CHEMBL4079901

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COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079901
Phase Preclinical
Structure Type MOL
InChI Key WXIFAYWMHXTFRM-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.28
ALogP
7
HBA
3
HBD
122.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O6
MW 441.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.32

Activity Summary

IC50 9 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.5 7.2733 32.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.65 6.49 225.0 3
OCI-AML-3
CHEMBL4296479
 IC50 5.96 5.96 1090.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.82 5.82 1520.0 1
MV4-11
CHEMBL613835
 IC50 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 32.0 nM 7.5 Inhibition of recombinant human HDAC1 after 30 mins by fluorescence assay 28765013
Histone deacetylase 1 IC50 = 32.0 nM 7.5 Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 ... 32497960
Histone deacetylase 1 IC50 = 150.0 nM 6.82 Inhibition of HDAC1 (unknown origin) 32320239
Bromodomain-containing protein 4 IC50 = 225.0 nM 6.65 Inhibition of human BRD4 bromo domain 2 28765013
Bromodomain-containing protein 4 IC50 = 225.0 nM 6.65 Inhibition of BRD4 (unknown origin) 32497960
Bromodomain-containing protein 4 IC50 = 670.0 nM 6.17 Inhibition of BRD4 (unknown origin) 32320239
OCI-AML-3 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... 28765013
OCI-AML2 IC50 = 1520.0 nM 5.82 Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... 28765013
MV4-11 IC50 = 1670.0 nM 5.78 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 28765013

Literature References

PubMed DOI Target Context # Activities
28765013 10.1016/j.bmcl.2017.07.054 Bromodomain-containing protein 4 4
28765013 10.1016/j.bmcl.2017.07.054 Histone deacetylase 1 3
28765013 10.1016/j.bmcl.2017.07.054 MV4-11 1
28765013 10.1016/j.bmcl.2017.07.054 OCI-AML2 1
28765013 10.1016/j.bmcl.2017.07.054 OCI-AML-3 1
32320239 10.1021/acs.jmedchem.0c00491 Histone deacetylase 1 1
32320239 10.1021/acs.jmedchem.0c00491 Bromodomain-containing protein 4 1
32497960 10.1016/j.ejmech.2020.112338 Histone deacetylase 1 1
32497960 10.1016/j.ejmech.2020.112338 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine