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Compound Detail

CHEMBL1332878

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CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1332878
Phase Preclinical
Structure Type MOL
InChI Key XXUALBYYGUWPDX-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
1.89
ALogP
8
HBA
3
HBD
124.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N6O3S
MW 400.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -3.00

Activity Summary

EC50 4 meas. best 6.84
IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.84 6.305 146.0 4
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 146.0 nM 6.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 685.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 696.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 877.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 2870.0 nM 5.54 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Data from ChEMBL 36 via Core Engine