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Compound Detail

CHEMBL1498488

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N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccsc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1498488
Phase Preclinical
Structure Type MOL
InChI Key PQFCHSPTBSKRFY-UHFFFAOYSA-N
2
Targets
5
Activities
1
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 -1.58

Activity Summary

EC50 5 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.74 6.665 182.0 2
Unchecked
CHEMBL612545
 EC50 6.66 6.28 221.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 182.0 nM 6.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 221.0 nM 6.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 253.0 nM 6.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 254.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 2633.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -

Data from ChEMBL 36 via Core Engine