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Compound Detail

CHEMBL1504685

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Cc1nc(C2CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1504685
Phase Preclinical
Structure Type MOL
InChI Key NIYPNKHDGWDAOX-ZIZMYJMESA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.6
MW (Da)
6.07
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NOS
MW 369.57
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.56

Activity Summary

IC50 3 meas. best 5.47
EC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.65 5.65 2240.0 1
HEK293
CHEMBL614818
 IC50 5.47 5.32 3417.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 2240.0 nM 5.65 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 3417.5 nM 5.47 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3561.0 nM 5.45 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 9137.82 nM 5.04 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine