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Compound Detail

CHEMBL3189499

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CC(C)(C)c1nnc2sc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nn2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3189499
Phase Preclinical
Structure Type MOL
InChI Key LHHYGDVTVSCQKY-RAXLEYEMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.30
ALogP
10
HBA
2
HBD
132.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N7O2S2
MW 439.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 5.4 4.895 4000.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 4000.21 nM 5.4 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Estrogen receptor beta IC50 = 40605.42 nM 4.39 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine