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Compound Detail

CHEMBL3480995

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Cc1cc(N2CCCC(c3[nH]ncc3Cc3ccccc3)C2)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3480995
Phase Preclinical
Structure Type MOL
InChI Key DWTRPAMRLVTADE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.07
ALogP
5
HBA
2
HBD
83.7
PSA (Ų)
0.76
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 C20H24N6
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wolbachia pipientis
CHEMBL4649981
 IC50 6.13 6.13 745.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wolbachia pipientis IC50 = 745.6 nM 6.13 Anti-Wolbachia Cell-Based Screen -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 Unchecked 4
- 10.6019/CHEMBL3988442 Wolbachia pipientis 3
32078764 10.1021/acsinfecdis.9b00482 Plasmodium berghei 2
32078764 10.1021/acsinfecdis.9b00482 Plasmodium falciparum 2
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 Tryptophan--tRNA ligase 1
- 10.6019/CHEMBL3507680 Unchecked 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 Lysine--tRNA ligase 1
- 10.6019/CHEMBL3988442 Plasmodium falciparum 1
- 10.6019/CHEMBL3988442 Polyketide synthase Pks13 1
- 10.6019/CHEMBL3988442 Trypanosoma cruzi 1
- 10.6019/CHEMBL3988442 Leishmania donovani 1
- 10.6019/CHEMBL3988442 ClpP1P2 1
- 10.6019/CHEMBL3988442 Trypanosoma brucei 1
32078764 10.1021/acsinfecdis.9b00482 HepG2 1
- 10.6019/CHEMBL3988442 Methionyl-tRNA synthetase, putative 1

Data from ChEMBL 36 via Core Engine