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Compound Detail

CHEMBL3485598

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Cc1cc2nc(C(C)C)cc(NCC(c3ccccn3)N(C)C)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3485598
Phase Preclinical
Structure Type MOL
InChI Key LAPAXZOLAXRSMM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
3.27
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.75
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 C19H26N6
MW 338.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wolbachia pipientis
CHEMBL4649981
 IC50 5.81 5.785 1553.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wolbachia pipientis IC50 = 1553.25 nM 5.81 Anti-Wolbachia Cell-Based Screen -
Wolbachia pipientis IC50 = 1748.08 nM 5.76 Anti-Wolbachia Cell-Based Screen -

Literature References

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

Data from ChEMBL 36 via Core Engine