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Compound Detail

CHEMBL3198976

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CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccc4ccccc4c3)c2O)c(O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3198976
Phase Preclinical
Structure Type MOL
InChI Key ZZZLCMFFMVFAKP-VULFUBBASA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.07
ALogP
9
HBA
2
HBD
109.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N6O2S
MW 468.54
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.60

Activity Summary

IC50 5 meas. best 5.81
EC50 3 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.81 5.625 1535.0 2
Unchecked
CHEMBL612545
 EC50 5.08 5.05 8304.0 2
No relevant target
CHEMBL2362975
 IC50 5.04 5.04 9192.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.59 4.59 25800.0 1
Aminopeptidase N
CHEMBL4117
 IC50 4.5 4.5 31850.0 1
H4
CHEMBL1075452
 EC50 4.33 4.33 46332.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1535.0 nM 5.81 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... -
Unchecked EC50 = 8304.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
No relevant target IC50 = 9192.0 nM 5.04 PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore... -
Unchecked EC50 = 9558.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Envelope glycoprotein gp160 IC50 = 25800.0 nM 4.59 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Aminopeptidase N IC50 = 31850.0 nM 4.5 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
H4 EC50 = 46332.0 nM 4.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine