Compound Detail

CHEMBL1407169

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CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1407169
Phase	Preclinical
Structure Type	MOL
InChI Key	KEFLIPWUXAASFO-UHFFFAOYSA-N
Parent Compound	CHEMBL7050
Active Moiety	CHEMBL7050

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

318.4

MW (Da)

4.10

ALogP

HBA

HBD

77.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20N4OS
MW	364.47
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.81

Activity Summary

EC50 9 meas. best 6.94

IC50 4 meas. best 5.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	6.94	6.94	115.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.83	6.83	148.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.93	5.93	1180.0	1
Unchecked CHEMBL612545	EC50	5.86	5.5533	1380.0	3
Unchecked CHEMBL612545	IC50	5.79	5.79	1608.0	1
BJ CHEMBL614358	EC50	5.69	5.365	2059.0	2
Streptococcus CHEMBL612313	EC50	5.55	5.55	2826.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.43	5.43	3670.7	1
HEK293 CHEMBL614818	IC50	5.28	5.11	5205.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptokinase A	EC50	=	115.0	nM	6.94	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	148.0	nM	6.83	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1180.0	nM	5.93	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1380.0	nM	5.86	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	IC50	=	1608.0	nM	5.79	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
BJ	EC50	=	2059.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Streptococcus	EC50	=	2826.0	nM	5.55	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	2963.0	nM	5.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3670.66	nM	5.43	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
HEK293	IC50	=	5205.0	nM	5.28	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	EC50	=	5398.0	nM	5.27	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
BJ	EC50	=	9213.0	nM	5.04	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
HEK293	IC50	=	11513.5	nM	4.94	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4296182	Staphylococcus aureus	1
-	10.6019/CHEMBL4296182	Escherichia coli	1
-	10.6019/CHEMBL4296182	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4296182	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4296182	Acinetobacter baumannii	1
-	10.6019/CHEMBL4296182	HEK293	1
-	10.6019/CHEMBL4296182	Cryptococcus neoformans	1
-	10.6019/CHEMBL4296182	Candida albicans	1

Data from ChEMBL 36 via Core Engine