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Compound Detail

CHEMBL2386418

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COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386418
Phase Preclinical
Structure Type MOL
InChI Key KNXCHAFCSTUPHS-BEQMOXJMSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.36
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO5
MW 395.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.01

Activity Summary

IC50 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.2 500.0 2
RAW264.7
CHEMBL612557
 IC50 5.57 5.57 2680.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2900.0 1
NCI-H460
CHEMBL396
 IC50 5.19 5.19 6400.0 1
NCI-H1975
CHEMBL614348
 IC50 4.99 4.99 10300.0 1
L02
CHEMBL4296457
 IC50 4.82 4.82 15100.0 1
NCI-H1650
CHEMBL1075518
 IC50 4.78 4.78 16700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... 24960549
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... 24960549
RAW264.7 IC50 = 2680.0 nM 5.57 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23611769
A549 IC50 = 2900.0 nM 5.54 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29655083
NCI-H460 IC50 = 6400.0 nM 5.19 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 29655083
NCI-H1975 IC50 = 10300.0 nM 4.99 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 29655083
L02 IC50 = 15100.0 nM 4.82 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 29655083
NCI-H1650 IC50 = 16700.0 nM 4.78 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 29655083

Literature References

PubMed DOI Target Context # Activities
25442312 10.1016/j.bmcl.2014.09.074 ADMET 7
23611769 10.1016/j.bmc.2013.03.057 Unchecked 6
25442312 10.1016/j.bmcl.2014.09.074 MDCK 6
23611769 10.1016/j.bmc.2013.03.057 RAW264.7 4
29655083 10.1016/j.ejmech.2018.03.051 Unchecked 4
23611769 10.1016/j.bmc.2013.03.057 Mus musculus 2
24960549 10.1021/jm401352a NON-PROTEIN TARGET 2
25442312 10.1016/j.bmcl.2014.09.074 Caco-2 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H460 1
29655083 10.1016/j.ejmech.2018.03.051 A549 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1650 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1975 1
29655083 10.1016/j.ejmech.2018.03.051 L02 1

Data from ChEMBL 36 via Core Engine