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Compound Detail

CHEMBL1459468

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COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1459468
Phase Preclinical
Structure Type MOL
InChI Key SPICRFWJLUCKJT-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.82
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O2
MW 267.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.31

Activity Summary

EC50 6 meas. best 6.8
IC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.8 6.8 159.0 1
Unchecked
CHEMBL612545
 EC50 6.71 6.42 196.0 2
Unchecked
CHEMBL612545
 IC50 6.34 6.22 454.0 2
Jurkat
CHEMBL397
 IC50 6.24 6.24 570.0 1
BJ
CHEMBL614358
 EC50 6.22 6.02 607.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 159.0 nM 6.8 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 196.0 nM 6.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 454.0 nM 6.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 570.0 nM 6.24 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
BJ EC50 = 607.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 734.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 802.0 nM 6.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
BJ EC50 = 1834.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine