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Compound Detail

CHEMBL301608

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c1cnc2c(c1)CCCC2n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301608
Phase Preclinical
Structure Type MOL
InChI Key UNKWNOHUYIKBAS-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

199.3
MW (Da)
2.20
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.70
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 C12H13N3
MW 199.26
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.95

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
10794700 10.1021/jm991180u Thromboxane-A synthase 1
10794700 10.1021/jm991180u Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Cytochrome P450 1

Data from ChEMBL 36 via Core Engine