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Compound Detail

CHEMBL1423935

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Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1423935
Phase Preclinical
Structure Type MOL
InChI Key LPDMVULPSZEHFT-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.76
ALogP
4
HBA
1
HBD
42.2
PSA (Ų)
0.59
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 C20H18N4
MW 314.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.85

Activity Summary

EC50 9 meas. best 6.49
IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.49 6.49 322.0 1
Unchecked
CHEMBL612545
 EC50 6.31 5.36 488.0 3
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.11 6.11 770.0 1
Streptococcus
CHEMBL612313
 EC50 5.87 5.87 1355.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2718.0 1
BJ
CHEMBL614358
 EC50 5.17 5.0267 6806.0 3
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.07 5.07 8523.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.35 4.35 45082.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 322.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 488.0 nM 6.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus sp. 'group A' EC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 1355.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 2718.0 nM 5.57 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
BJ EC50 = 6806.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8607.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 8523.0 nM 5.07 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked EC50 = 12693.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked EC50 = 13518.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 14285.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Serine/threonine-protein phosphatase IC50 = 45082.0 nM 4.35 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche... -

Data from ChEMBL 36 via Core Engine