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Compound Detail

CHEMBL1387610

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c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1387610
Phase Preclinical
Structure Type MOL
InChI Key CMCFKXITKZPDJI-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
2.53
ALogP
6
HBA
0
HBD
70.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9N3O3
MW 267.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

EC50 6 meas. best 6.98
IC50 4 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.98 6.98 105.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.0033 550.0 3
Unchecked
CHEMBL612545
 EC50 5.96 5.87 1103.0 2
BJ
CHEMBL614358
 EC50 5.83 5.57 1471.0 3
Estrogen receptor beta
CHEMBL242
 IC50 4.42 4.42 37784.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 105.0 nM 6.98 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked IC50 = 550.0 nM 6.26 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 1103.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 1400.0 nM 5.85 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 1471.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 1673.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2096.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6294.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Estrogen receptor beta IC50 = 37784.33 nM 4.42 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -

Data from ChEMBL 36 via Core Engine