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Compound Detail

CHEMBL3495661

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CC(NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccccc1

Basic Information

ChEMBL ID CHEMBL3495661
Phase Preclinical
Structure Type MOL
InChI Key PPCJZIUIMNXDGB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
1.86
ALogP
4
HBA
4
HBD
119.6
PSA (Ų)
0.61
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 C16H20N6O
MW 312.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.85

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 Trypanosoma cruzi 4
- 10.6019/CHEMBL3988442 Unchecked 4
32078764 10.1021/acsinfecdis.9b00482 Plasmodium berghei 2
32078764 10.1021/acsinfecdis.9b00482 Plasmodium falciparum 2
- 10.6019/CHEMBL3988442 Tyrosyl-tRNA synthetase, putative 2
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3988442 Aspartate--tRNA(Asp/Asn) ligase 1
- 10.6019/CHEMBL3988442 Wolbachia pipientis 1
- 10.6019/CHEMBL3988442 Protein translocase subunit SecA 1
- 10.6019/CHEMBL3988442 Leishmania donovani 1
- 10.6019/CHEMBL3988442 Plasmodium falciparum 1
- 10.6019/CHEMBL3988442 Tryptophan--tRNA ligase 1
- 10.6019/CHEMBL3988442 Sialic acid-binding Ig-like lectin 9 1
- 10.6019/CHEMBL3507680 Unchecked 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 Proteasome subunit beta 1
- 10.6019/CHEMBL3988442 Trypanosoma brucei 1
- 10.6019/CHEMBL3988442 Lysine--tRNA ligase 1
32078764 10.1021/acsinfecdis.9b00482 HepG2 1

Data from ChEMBL 36 via Core Engine