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Compound Detail

CHEMBL1466997

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c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1466997
Phase Preclinical
Structure Type MOL
InChI Key LEYACHSFIUEDPZ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
4.04
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H10N2O
MW 246.27
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness -0.98

Activity Summary

EC50 5 meas. best 5.87
IC50 4 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 6.02 5.64 954.0 2
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.87 5.87 1355.0 1
Unchecked
CHEMBL612545
 EC50 5.36 5.245 4377.0 2
BJ
CHEMBL614358
 EC50 5.06 5.02 8736.0 2
Protein skinhead-1
CHEMBL2146298
 IC50 5.01 4.575 9690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 954.0 nM 6.02 PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... -
Luciferin 4-monooxygenase EC50 = 1355.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 4377.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Orexin/Hypocretin receptor type 1 IC50 = 5457.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 7360.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8736.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Protein skinhead-1 IC50 = 9690.0 nM 5.01 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
BJ EC50 = 10493.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein skinhead-1 IC50 = 73070.0 nM 4.14 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -

Literature References

PubMed DOI Target Context # Activities
- 10.1248/cpb.30.2996 Echinochloa crus-galli 3
- 10.1248/cpb.30.2996 Chenopodium album 2
- 10.1248/cpb.30.2996 Amaranthus viridis 2
- 10.1248/cpb.30.2996 Persicaria hydropiper 2
- 10.1248/cpb.30.2996 Eleusine indica 2
- 10.1248/cpb.30.2996 Oryza sativa 1
- 10.1248/cpb.30.2996 Cyperus compressus 1
- 10.1248/cpb.30.2996 Fusarium fujikuroi 1
- 10.1248/cpb.30.2996 Xanthomonas axonopodis 1
- 10.1248/cpb.30.2996 Pseudoperonospora cubensis 1
- 10.1248/cpb.30.2996 Pyricularia oryzae 1
- 10.1248/cpb.30.2996 Botrytis cinerea 1

Data from ChEMBL 36 via Core Engine