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Compound Detail

CHEMBL1360618

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O=Nc1c2cc(-c3ccccc3)n[nH]c-2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1360618
Phase Preclinical
Structure Type MOL
InChI Key KWMXSNOLTWCVNH-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
4.73
ALogP
3
HBA
1
HBD
58.1
PSA (Ų)
0.54
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 C17H11N3O
MW 273.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.77

Activity Summary

EC50 9 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.65 6.65 222.0 1
Unchecked
CHEMBL612545
 EC50 5.83 5.61 1470.0 3
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.25 5.25 5572.0 1
BJ
CHEMBL614358
 EC50 5.2 5.19 6293.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.19 5.19 6431.0 1
Streptococcus
CHEMBL612313
 EC50 4.83 4.83 14653.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 222.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 1470.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2425.0 nM 5.62 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Unchecked EC50 = 4142.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 5572.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 6293.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Streptokinase A EC50 = 6431.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 6532.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 14653.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine