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Compound Detail

CHEMBL4069207

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COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069207
Phase Preclinical
Structure Type MOL
InChI Key DKUPBSXMAALRQE-VAWYXSNFSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.87
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O7
MW 446.50
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.54

Activity Summary

IC50 12 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.73 6.575 184.7 2
CMK
CHEMBL2366177
 IC50 6.67 6.63 214.9 2
MV4-11
CHEMBL613835
 IC50 6.64 6.64 229.8 2
HL-60
CHEMBL383
 IC50 6.45 6.305 357.2 2
MDA-MB-231
CHEMBL400
 IC50 6.42 6.42 382.4 1
MOLM-13
CHEMBL3706572
 IC50 6.34 6.34 454.2 1
U-937
CHEMBL612794
 IC50 6.3 6.3 498.2 1
OCI-AML-3
CHEMBL4296479
 IC50 6.21 6.21 615.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 184.7 nM 6.73 Antiproliferative activity against human CMY cells after 72 hrs by MTT assay 27505848
CMK IC50 = 214.9 nM 6.67 Antiproliferative activity against Ara-C resistant human CMK cells after 72 hrs ... 27505848
MV4-11 IC50 = 229.8 nM 6.64 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 27505848
MV4-11 IC50 = 230.0 nM 6.64 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 30034592
CMK IC50 = 255.8 nM 6.59 Antiproliferative activity against human CMK cells after 72 hrs by MTT assay 27505848
HL-60 IC50 = 357.2 nM 6.45 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 27505848
Unchecked IC50 = 384.6 nM 6.42 Antiproliferative activity against human CMS cells after 72 hrs by MTT assay 27505848
MDA-MB-231 IC50 = 382.4 nM 6.42 Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as... 27505848
MOLM-13 IC50 = 454.2 nM 6.34 Antiproliferative activity against human MOLM13 cells harboring wild type p53/FL... 27505848
U-937 IC50 = 498.2 nM 6.3 Antiproliferative activity against p53 null human U937 cells after 72 hrs by MTT... 27505848
OCI-AML-3 IC50 = 615.0 nM 6.21 Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... 27505848
HL-60 IC50 = 692.1 nM 6.16 Antiproliferative activity against Ara-C resistant human HL60 cells after 72 hrs... 27505848

Literature References

PubMed DOI Target Context # Activities
27505848 10.1021/acs.jmedchem.6b00772 U-937 18
27505848 10.1021/acs.jmedchem.6b00772 MOLM-13 5
27505848 10.1021/acs.jmedchem.6b00772 Unchecked 3
27505848 10.1021/acs.jmedchem.6b00772 CMK 2
27505848 10.1021/acs.jmedchem.6b00772 HL-60 2
27505848 10.1021/acs.jmedchem.6b00772 No relevant target 2
30034592 10.1021/acsmedchemlett.8b00057 MV4-11 2
27505848 10.1021/acs.jmedchem.6b00772 OCI-AML-3 1
27505848 10.1021/acs.jmedchem.6b00772 MV4-11 1
27505848 10.1021/acs.jmedchem.6b00772 Histone deacetylase 6 1
27505848 10.1021/acs.jmedchem.6b00772 MDA-MB-231 1
27505848 10.1021/acs.jmedchem.6b00772 MCF-10A 1
27505848 10.1021/acs.jmedchem.6b00772 ADMET 1
30034592 10.1021/acsmedchemlett.8b00057 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine