Compound Detail

CHEMBL1583199

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N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1583199
Phase	Preclinical
Structure Type	MOL
InChI Key	SSWVPYMSHHEYAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

323.4

MW (Da)

1.87

ALogP

HBA

HBD

108.1

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H21N7
MW	323.40
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-1.24

Activity Summary

IC50 8 meas. best 6.74

Kd 3 meas. best 6.9

EC50 1 meas. best 6.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.96	6.96	109.0	1
Unchecked CHEMBL612545	Kd	6.9	6.25	125.0	3
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	6.74	6.74	181.0	1
Unchecked CHEMBL612545	IC50	6.68	6.68	209.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.98	5.98	1050.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.79	5.79	1640.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	5.62	5.62	2410.8	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.16	4.645	6960.0	2
Phospholipase A2 CHEMBL4426	IC50	4.93	4.93	11700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	109.0	nM	6.96	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	Kd	=	125.0	nM	6.9	Binding affinity to CUG repeat RNA (unknown origin) assessed as dissociation con...	36923915
Apoptotic protease-activating factor 1	IC50	=	181.0	nM	6.74	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	209.0	nM	6.68	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	Kd	=	1000.0	nM	6.0	Binding affinity to pre-miR-544 (unknown origin) assessed as dissociation consta...	36923915
Dual specificity protein phosphatase 6	IC50	=	1050.0	nM	5.98	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Unchecked	Kd	=	1400.0	nM	5.85	Binding affinity to CAG repeat RNA (unknown origin) assessed as dissociation con...	36923915
Cysteine protease ATG4B	IC50	=	1640.0	nM	5.79	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Heat shock protein HSP90	IC50	=	2410.8	nM	5.62	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	6960.0	nM	5.16	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Phospholipase A2	IC50	=	11700.0	nM	4.93	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	74275.0	nM	4.13	PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce...	-

Literature References

PubMed	DOI	Target Context	# Activities
30108932	10.1039/C7MD00285H	Unchecked	3
36923915	10.1021/acsmedchemlett.3c00020	Unchecked	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine