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Compound Detail

CHEMBL3502369

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CC(C)NC(=O)N1CCc2ncc(CN3CCOCC3)n2CC1.O=C(O)C(F)(F)F

Basic Information

ChEMBL ID CHEMBL3502369
Phase Preclinical
Structure Type MOL
InChI Key XCQYJDFKVRVOAP-UHFFFAOYSA-N
Parent Compound CHEMBL3554275
Active Moiety CHEMBL3554275
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
0.69
ALogP
5
HBA
1
HBD
62.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28F3N5O4
MW 435.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -2.08

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 Unchecked 5
- 10.6019/CHEMBL3988442 Trypanosoma cruzi 4
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 Tyrosyl-tRNA synthetase, putative 2
- 10.6019/CHEMBL3988442 Plasmodium falciparum 1
- 10.6019/CHEMBL3988442 ClpP1P2 1
- 10.6019/CHEMBL3988442 Protein translocase subunit SecA 1
- 10.6019/CHEMBL3988442 Proteasome subunit beta 1
- 10.6019/CHEMBL3988442 Tryptophan--tRNA ligase 1
- 10.6019/CHEMBL3988442 Lysine--tRNA ligase 1
- 10.6019/CHEMBL3988442 Polyketide synthase Pks13 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 AMP-activated protein kinase, AMPK 1
- 10.6019/CHEMBL3988442 Chromo domain-containing protein 1 1
- 10.6019/CHEMBL3507680 Unchecked 1
- 10.6019/CHEMBL3988442 Shiga toxin 2 1
- 10.6019/CHEMBL3988442 Sialic acid-binding Ig-like lectin 9 1
- 10.6019/CHEMBL3988442 Aspartate--tRNA(Asp/Asn) ligase 1
- 10.6019/CHEMBL3988442 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine