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Compound Detail

CHEMBL595433

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COc1ccc(CCN2C(=O)/C(=C3/C(=O)Nc4ccccc43)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595433
Phase Preclinical
Structure Type MOL
InChI Key OHDXBVUGGFZWQI-GHVJWSGMSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.15
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O3
MW 396.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.85 5.85 1400.0 1
ADMET
CHEMBL612558
 IC50 5.27 5.27 5400.0 1
Huh-7
CHEMBL614039
 IC50 5.12 5.12 7500.0 1
HCT-116
CHEMBL394
 IC50 4.94 4.94 11600.0 1
HL-60
CHEMBL383
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 19783149
ADMET IC50 = 5400.0 nM 5.27 Antiproliferative activity against human IMR90 cells after 72 hrs by MTT assay 19783149
Huh-7 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 19783149
HCT-116 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 19783149
HL-60 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human HL60 cells after 5 days by MTT assay 19783149

Literature References

PubMed DOI Target Context # Activities
19783149 10.1016/j.bmc.2009.09.008 K562 1
19783149 10.1016/j.bmc.2009.09.008 ADMET 1
19783149 10.1016/j.bmc.2009.09.008 Huh-7 1
19783149 10.1016/j.bmc.2009.09.008 HCT-116 1
19783149 10.1016/j.bmc.2009.09.008 HL-60 1
19783149 10.1016/j.bmc.2009.09.008 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine