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Compound Detail

CHEMBL306708

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COc1c(C(=O)/C=C/c2ccccc2)c(O)cc2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306708
Phase Preclinical
Structure Type MOL
InChI Key SPFCYLTZEFTMIM-BQYQJAHWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
4.04
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.58
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 C18H14O4
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.03

Activity Summary

EC50 1 meas. best 4.77
Kd 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 EC50 4.77 4.77 17000.0 1
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 Kd 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily A member 3 EC50 = 17000.0 nM 4.77 Inhibition in Kv1.3 expressed in human L929 by patch clamp method 18289849
Potassium voltage-gated channel subfamily A member 3 Kd = 17000.0 nM 4.77 Dissociation constant for the blockage of voltage-gated potassium channel subuni... 15084131

Literature References

PubMed DOI Target Context # Activities
24937184 10.1016/j.ejmech.2014.06.007 NON-PROTEIN TARGET 24
24937184 10.1016/j.ejmech.2014.06.007 RPMI-8226 2
24937184 10.1016/j.ejmech.2014.06.007 SR 2
24937184 10.1016/j.ejmech.2014.06.007 MDA-MB-435 2
24937184 10.1016/j.ejmech.2014.06.007 HCT-116 2
24937184 10.1016/j.ejmech.2014.06.007 KM12 2
24937184 10.1016/j.ejmech.2014.06.007 SNB-75 2
24937184 10.1016/j.ejmech.2014.06.007 DU-145 2
24937184 10.1016/j.ejmech.2014.06.007 MCF7 2
24937184 10.1016/j.ejmech.2014.06.007 Glycogen synthase kinase-3 beta 1
15084131 10.1021/jm030523s Potassium voltage-gated channel subfamily A member 3 1
24937184 10.1016/j.ejmech.2014.06.007 NCI-H522 1
24937184 10.1016/j.ejmech.2014.06.007 NCI-H460 1
24937184 10.1016/j.ejmech.2014.06.007 NCI-H322M 1
24937184 10.1016/j.ejmech.2014.06.007 NCI-H23 1
24937184 10.1016/j.ejmech.2014.06.007 NCI-H226 1
24937184 10.1016/j.ejmech.2014.06.007 HOP-62 1
24937184 10.1016/j.ejmech.2014.06.007 A549 1
24937184 10.1016/j.ejmech.2014.06.007 K562 1
24937184 10.1016/j.ejmech.2014.06.007 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine