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Compound Detail

CHEMBL399965

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COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](O)[C@@H]1CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399965
Phase Preclinical
Structure Type MOL
InChI Key JWHWLMNMGLICQZ-UUOWRZLLSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.04
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO5
MW 409.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.90

Activity Summary

IC50 5 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 315.0 1
RAW264.7
CHEMBL612557
 IC50 6.46 6.22 350.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.16 370.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 315.0 nM 6.5 Inhibition of NF-kappaB-mediated gene transcription in HepG2 cells by luciferase... 17531481
RAW264.7 IC50 = 350.0 nM 6.46 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 25221661
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiinflammatory activity against BALB/c mouse splenocytes assessed as inhibitio... 25221661
RAW264.7 IC50 = 1057.0 nM 5.98 Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay 25221661
NON-PROTEIN TARGET IC50 = 1292.0 nM 5.89 Antiinflammatory activity against BALB/c mouse splenocytes assessed as inhibitio... 25221661

Literature References

PubMed DOI Target Context # Activities
22417638 10.1016/j.ejmech.2012.02.048 HL-60 3
22417638 10.1016/j.ejmech.2012.02.048 A549 3
17531481 10.1016/j.bmcl.2007.05.021 Unchecked 2
25221661 10.1021/ml500255j RAW264.7 2
25221661 10.1021/ml500255j NON-PROTEIN TARGET 2
17531481 10.1016/j.bmcl.2007.05.021 PANC-1 1
17531481 10.1016/j.bmcl.2007.05.021 Transcription factor Jun 1
25221661 10.1021/ml500255j T-cell 1

Data from ChEMBL 36 via Core Engine