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Compound Detail

CHEMBL390388

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Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390388
Phase Preclinical
Structure Type MOL
InChI Key JMBUODONIOAHPZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.12
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O
MW 312.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.75 4.75 17700.0 1
Brain
CHEMBL4296527
 IC50 4.21 4.21 62370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17700.0 nM 4.75 Inhibition of beta-hematin formation incubated for 5 to 6 hrs by NP40 detergent-... 28197312
Brain IC50 = 62370.0 nM 4.21 Antioxidant activity in brain homogenate (unknown origin) assessed as decrease i... 29429576

Literature References

PubMed DOI Target Context # Activities
17079151 10.1016/j.bmc.2006.10.025 Mus musculus 10
28197312 10.1021/acsmedchemlett.6b00416 Plasmodium falciparum 2
17079151 10.1016/j.bmc.2006.10.025 Rattus norvegicus 1
28197312 10.1021/acsmedchemlett.6b00416 Unchecked 1
29429576 10.1016/j.bmc.2018.01.029 Acetylcholinesterase 1
29429576 10.1016/j.bmc.2018.01.029 Cholinesterase 1
29429576 10.1016/j.bmc.2018.01.029 Brain 1

Data from ChEMBL 36 via Core Engine