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Compound Detail

CHEMBL4096923

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

Basic Information

ChEMBL ID CHEMBL4096923
Phase Preclinical
Structure Type MOL
InChI Key KLZDIIJJEKHDDJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.89
ALogP
7
HBA
3
HBD
122.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O6
MW 427.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML2
CHEMBL2366220
 IC50 5.34 5.34 4530.0 1
MV4-11
CHEMBL613835
 IC50 5.3 5.3 5000.0 1
OCI-AML-3
CHEMBL4296479
 IC50 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML2 IC50 = 4530.0 nM 5.34 Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... 28765013
MV4-11 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 28765013
OCI-AML-3 IC50 = 5530.0 nM 5.26 Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... 28765013

Literature References

PubMed DOI Target Context # Activities
28765013 10.1016/j.bmcl.2017.07.054 Bromodomain-containing protein 4 2
28765013 10.1016/j.bmcl.2017.07.054 Histone deacetylase 1 2
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

Data from ChEMBL 36 via Core Engine