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Compound Detail

CHEMBL464157

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CCn1c(N)nc2ccccc21

Basic Information

ChEMBL ID CHEMBL464157
Phase Preclinical
Structure Type MOL
InChI Key AQOCOHSUICOLQL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
1.64
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11N3
MW 161.21
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
19527033 10.1021/jm900414x Pteridine reductase, putative 1
19527033 10.1021/jm900414x Dihydrofolate reductase-thymidylate synthase 1
19527033 10.1021/jm900414x Dihydrofolate reductase 1
- 10.1271/bbb.56.199 Botrytis cinerea 1
- 10.1271/bbb.56.199 Agrobacterium sp. 1
- 10.1271/bbb.56.199 Pseudomonas viridiflava 1
- 10.1271/bbb.56.199 Pseudomonas savastanoi pv. glycinea 1
- 10.1271/bbb.56.199 Pseudomonas savastanoi pv. phaseolicola 1
- 10.1271/bbb.56.199 Xanthomonas campestris pv. campestris 1
- 10.1271/bbb.56.199 Xanthomonas phaseoli pv. phaseoli 1
- 10.1271/bbb.56.199 Xanthomonas euvesicatoria 1

Data from ChEMBL 36 via Core Engine