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Compound Detail

CHEMBL1546134

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CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1546134
Phase Preclinical
Structure Type MOL
InChI Key DXXTUWLUMLDCIK-GDNBJRDFSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.75
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 C18H14N4OS
MW 334.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.08

Activity Summary

EC50 9 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.84 5.84 1440.0 1
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 5.5 5.5 3138.0 1
BJ
CHEMBL614358
 EC50 5.34 5.19 4549.0 3
Neurotensin receptor type 1
CHEMBL4123
 EC50 5.29 5.29 5140.0 1
Unchecked
CHEMBL612545
 EC50 5.27 5.1833 5323.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1440.0 nM 5.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Large ribosomal subunit protein eL19A EC50 = 3138.0 nM 5.5 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
BJ EC50 = 4549.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4549.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Neurotensin receptor type 1 EC50 = 5140.0 nM 5.29 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -
Unchecked EC50 = 5323.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7114.0 nM 5.15 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 7385.0 nM 5.13 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 12969.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine