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Compound Detail

CHEMBL1565526

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COc1ccc2c(C)nc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1565526
Phase Preclinical
Structure Type MOL
InChI Key NVMIBYLXLVBCEV-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.85
ALogP
7
HBA
2
HBD
93.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O2
MW 359.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

EC50 8 meas. best 5.8
IC50 3 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.81 5.81 1540.0 1
BJ
CHEMBL614358
 EC50 5.8 5.4125 1600.0 4
HEK293
CHEMBL614818
 IC50 5.76 5.69 1730.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.56 5.56 2754.0 1
Streptococcus
CHEMBL612313
 EC50 5.56 5.56 2729.0 1
Unchecked
CHEMBL612545
 EC50 5.55 5.55 2804.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.53 5.53 2961.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 1600.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
HEK293 IC50 = 1730.0 nM 5.76 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
BJ EC50 = 2142.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HEK293 IC50 = 2373.0 nM 5.62 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Streptococcus EC50 = 2729.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 2754.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 2804.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 2961.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 3182.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 21010.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine