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Compound Detail

CHEMBL1256851

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O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256851
Phase Preclinical
Structure Type MOL
InChI Key JJAWGNIQEOFURP-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.94
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.37
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 C21H18O4
MW 334.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.59

Activity Summary

IC50 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 IC50 8.54 7.7333 2.9 3
Potassium voltage-gated channel subfamily A member 5
CHEMBL4306
 IC50 8.11 8.11 7.7 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.9 10000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily A member 3 IC50 = 2.9 nM 8.54 Inhibition of Kv1.3 (unknown origin) expressed in mouse L929 cells by whole cell... 37454520
Potassium voltage-gated channel subfamily A member 3 IC50 = 3.0 nM 8.52 Inhibition of Kv1.3 in human T-lymphocyte by whole cell patch clamp method 37454520
Potassium voltage-gated channel subfamily A member 5 IC50 = 7.7 nM 8.11 Inhibition of Kv1.5 (unknown origin) 37454520
Potassium voltage-gated channel subfamily A member 3 IC50 = 724.0 nM 6.14 Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cel... 20971642
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 3 5
23121096 10.1021/jm3011433 Unchecked 4
37454520 10.1016/j.ejmech.2023.115561 Unchecked 4
20971642 10.1016/j.bmcl.2010.09.132 Potassium voltage-gated channel subfamily A member 3 1
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 5 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 N-glycosylase/DNA lyase 1
- 10.6019/CHEMBL5665443 Single-strand selective monofunctional uracil DNA glycosylase 1
- 10.6019/CHEMBL5665443 G/T mismatch-specific thymine DNA glycosylase 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1

Data from ChEMBL 36 via Core Engine