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Compound Detail

CHEMBL1608402

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OCCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608402
Phase Preclinical
Structure Type MOL
InChI Key BIMYXEOPJWEXBJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.5
MW (Da)
2.64
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.87
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 C19H22N2OS
MW 326.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 5.89
EC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 5.89 5.89 1279.0 1
Unchecked
CHEMBL612545
 IC50 5.24 4.9633 5720.0 3
Unchecked
CHEMBL612545
 EC50 5.03 4.975 9340.0 2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.71 4.71 19600.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.51 4.51 30656.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor coactivator 3 IC50 = 1279.0 nM 5.89 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Unchecked IC50 = 5720.0 nM 5.24 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 7070.0 nM 5.15 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked EC50 = 9340.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 12070.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 19600.0 nM 4.71 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Tegument protein VP16 IC50 = 30656.0 nM 4.51 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Unchecked IC50 = 31600.0 nM 4.5 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine