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Compound Detail

CHEMBL1544633

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COc1ccccc1-c1nnc(Nc2nc3c(OC)cccc3s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1544633
Phase Preclinical
Structure Type MOL
InChI Key BKUZENLLVMYPPT-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.11
ALogP
8
HBA
1
HBD
82.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O3S
MW 354.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.86

Activity Summary

EC50 11 meas. best 6.34
IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.34 6.1933 457.0 3
Unchecked
CHEMBL612545
 EC50 6.25 5.4917 559.0 6
Streptokinase A
CHEMBL1293228
 EC50 6.09 6.09 803.0 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 886.4 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.78 5.78 1672.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 457.0 nM 6.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 559.0 nM 6.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 576.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 635.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Streptokinase A EC50 = 803.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 886.43 nM 6.05 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 904.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 1672.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 2480.0 nM 5.61 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 5650.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8660.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 28858.0 nM 4.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine