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Compound Detail

CHEMBL7050

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Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1

Basic Information

ChEMBL ID CHEMBL7050
Phase Preclinical
Structure Type MOL
InChI Key PFAYJJZRASFRBB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.10
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4S
MW 318.41
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.81

Literature References

PubMed DOI Target Context # Activities
102792 10.1021/jm00208a010 Plasmodium berghei 14
102792 10.1021/jm00208a010 Plasmodium gallinaceum 11
117107 10.1021/jm00196a019 Plasmodium gallinaceum 8
20485427 10.1038/nature09107 Plasmodium falciparum 4
102792 10.1021/jm00208a010 Plasmodium falciparum 4
117107 10.1021/jm00196a019 Plasmodium falciparum 2
102792 10.1021/jm00208a010 Staphylococcus aureus 2
319234 10.1021/jm00211a020 Dihydrofolate reductase 1
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
1271401 10.1021/jm00227a006 Dihydrofolate reductase 1
102792 10.1021/jm00208a010 Mycobacterium tuberculosis 1
102792 10.1021/jm00208a010 Shigella sonnei 1
102792 10.1021/jm00208a010 Escherichia coli 1
102792 10.1021/jm00208a010 Pseudomonas aeruginosa 1
102792 10.1021/jm00208a010 Enterococcus faecalis 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
7120278 10.1021/jm00350a003 Dihydrofolate reductase 1
7392027 10.1021/jm00180a004 Dihydrofolate reductase 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine