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Compound Detail

CHEMBL1543337

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Cc1ccc(-c2cc3c(N=O)c4ccccc4c-3[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1543337
Phase Preclinical
Structure Type MOL
InChI Key ULQGVDHSFIPSMG-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
5.04
ALogP
3
HBA
1
HBD
58.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O
MW 287.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

EC50 7 meas. best 6.68
IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.68 6.68 207.0 1
Unchecked
CHEMBL612545
 IC50 6.06 5.7267 880.0 3
Unchecked
CHEMBL612545
 EC50 5.52 5.36 3046.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.31 5.31 4948.0 1
BJ
CHEMBL614358
 EC50 5.19 5.08 6451.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 207.0 nM 6.68 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked IC50 = 880.0 nM 6.06 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 1650.0 nM 5.78 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 3046.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 4580.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Heat shock factor protein 1 EC50 = 4948.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 6317.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6451.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6731.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 13057.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine