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Compound Detail

CHEMBL3208556

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Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1

Basic Information

ChEMBL ID CHEMBL3208556
Phase Preclinical
Structure Type MOL
InChI Key DHOLMHFYXLBMEV-WZPIMRLYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.00
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5O2S
MW 365.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
IC50 5.14 5.14 7316.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 7316.61 nM 5.14 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Data from ChEMBL 36 via Core Engine