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Compound Detail

CHEMBL1580848

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Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1580848
Phase Preclinical
Structure Type MOL
InChI Key PAPAECMKCHLUOB-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.07
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N4OS
MW 398.49
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -2.02

Activity Summary

EC50 10 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.85 5.94 142.0 7
BJ
CHEMBL614358
 EC50 5.74 5.18 1830.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 142.0 nM 6.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 518.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 784.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 963.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 992.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
BJ EC50 = 1830.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6260.0 nM 5.2 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
BJ EC50 = 6655.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7770.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
BJ EC50 = 24171.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine