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Compound Detail

CHEMBL1516375

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NNc1nc(O)c2c3c(sc2n1)-c1ccccc1CC3

Basic Information

ChEMBL ID CHEMBL1516375
Phase Preclinical
Structure Type MOL
InChI Key HEIIYFHUJSZIGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.45
ALogP
6
HBA
3
HBD
84.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4OS
MW 284.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.18

Activity Summary

EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aryl hydrocarbon receptor
CHEMBL3201
EC50 6.43 6.43 373.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aryl hydrocarbon receptor EC50 = 373.01 nM 6.43 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -

Data from ChEMBL 36 via Core Engine