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Compound Detail

CHEMBL441986

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CCc1nccc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441986
Phase Preclinical
Structure Type MOL
InChI Key YTQRHYCHEIXUIU-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
3.28
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2
MW 196.25
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness 0.26

Activity Summary

IC50 9 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18000.0 nM 4.75 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 31961680

Literature References

PubMed DOI Target Context # Activities
31961680 10.1021/acs.jnatprod.9b00933 HEK293 2
1791472 10.1021/np50076a023 Amorphotheca resinae 1
31961680 10.1021/acs.jnatprod.9b00933 Plasmodium falciparum 1
19220033 10.1021/np8007655 P388 1
19220033 10.1021/np8007655 Bacillus subtilis 1
19220033 10.1021/np8007655 Candida albicans 1
18346822 10.1016/j.ejmech.2008.01.030 Unchecked 1
1791472 10.1021/np50076a023 ADMET 1
1791472 10.1021/np50076a023 Poliovirus 1 1
1791472 10.1021/np50076a023 Human alphaherpesvirus 1 1
1791472 10.1021/np50076a023 P388 1
8667357 10.1021/jm950589q GABA-A receptor; anion channel 1
1791472 10.1021/np50076a023 Trichophyton mentagrophytes 1
1791472 10.1021/np50076a023 Candida albicans 1
1791472 10.1021/np50076a023 Pseudomonas aeruginosa 1
1791472 10.1021/np50076a023 Bacillus subtilis 1
1791472 10.1021/np50076a023 Escherichia coli 1
17964693 10.1016/j.ejmech.2007.09.004 Unchecked 1
2167977 10.1021/jm00171a007 GABA-A receptor; anion channel 1
9435905 10.1021/jm970488n GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine