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Compound Detail

CHEMBL1589670

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Cc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1589670
Phase Preclinical
Structure Type MOL
InChI Key QPJHWTOCZTWCQT-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.27
ALogP
5
HBA
1
HBD
69.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3
MW 361.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.86

Activity Summary

EC50 7 meas. best 5.8
IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.8 5.8 1601.0 1
HEK293
CHEMBL614818
 IC50 5.62 5.465 2407.0 2
HEK293
CHEMBL614818
 EC50 5.5 5.5 3151.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.45 5.45 3583.0 1
Streptococcus
CHEMBL612313
 EC50 5.41 5.41 3874.0 1
Unchecked
CHEMBL612545
 EC50 4.99 4.89 10288.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 1601.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 2407.0 nM 5.62 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 3151.0 nM 5.5 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Streptokinase A EC50 = 3583.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3874.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
HEK293 IC50 = 4866.0 nM 5.31 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked EC50 = 10288.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 13141.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 15787.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5305021 Aminopeptidase 1

Data from ChEMBL 36 via Core Engine