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Compound Detail

CHEMBL1331904

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N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1331904
Phase Preclinical
Structure Type MOL
InChI Key RLDHRFZYYHWZQU-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.12
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N2OS
MW 304.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.47

Activity Summary

EC50 11 meas. best 6.79
IC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.79 5.9673 162.0 11
J774.A1
CHEMBL614040
 IC50 5.73 5.73 1857.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 162.0 nM 6.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 162.0 nM 6.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
Unchecked EC50 = 246.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 246.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 474.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 739.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 885.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
J774.A1 IC50 = 1857.6 nM 5.73 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
Unchecked EC50 = 5467.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 9275.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9275.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 9475.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine