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Compound Detail

CHEMBL488681

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Cc1cc(OCCOc2ccc(N)cc2)ccc1N1C(N)=NC(N)=NC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488681
Phase Preclinical
Structure Type MOL
InChI Key GCRYKUSDSIVNLW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.22
ALogP
8
HBA
3
HBD
124.5
PSA (Ų)
0.52
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 C20H26N6O2
MW 382.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.44

Literature References

PubMed DOI Target Context # Activities
18533708 10.1021/jm800054h 11-beta-hydroxysteroid dehydrogenase 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 2 1
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 3 1
18533708 10.1021/jm800054h Aldo-keto reductase family 1 member C3 1

Data from ChEMBL 36 via Core Engine