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Compound Detail

CHEMBL2018133

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CN1CCC(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018133
Phase Preclinical
Structure Type MOL
InChI Key NEHAJKIRNJSMLZ-ZROIWOOFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.45
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.59
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 C16H17BrN2O2S2
MW 413.36
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.09

Literature References

PubMed DOI Target Context # Activities
22512907 10.1016/j.bmc.2012.03.052 Androgen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Estrogen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Glucocorticoid receptor 2
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 3 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 1 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine