Compound Detail

CHEMBL608699

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Cc1ccnc(-n2sc3ccccc3c2=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL608699
Phase	Preclinical
Structure Type	MOL
InChI Key	IXQZKZKVGGJPMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

243.3

MW (Da)

2.15

ALogP

HBA

HBD

47.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H9N3OS
MW	243.29
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-1.52

Activity Summary

IC50 12 meas. best 5.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.35	5.0167	4430.0	3
Unchecked CHEMBL612545	IC50	5.04	5.04	9060.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.93	4.755	11700.0	2
Histone acetyltransferase KAT2B CHEMBL5500	IC50	4.87	4.87	13600.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	4.81	4.81	15400.0	1
Histone acetyltransferase KAT2A CHEMBL5501	IC50	4.7	4.7	19900.0	1
Histone acetyltransferase p300 CHEMBL3784	IC50	4.61	4.61	24700.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.44	4.44	36100.0	1
Phosphomannomutase 2 CHEMBL1741162	IC50	4.18	4.18	65900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mannose-6-phosphate isomerase	IC50	=	4430.0	nM	5.35	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
Unchecked	IC50	=	9060.0	nM	5.04	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Mannose-6-phosphate isomerase	IC50	=	11223.0	nM	4.95	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	11700.0	nM	4.93	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Histone acetyltransferase KAT2B	IC50	=	13600.0	nM	4.87	Inhibition of recombinant human KAT2B catalytic domain using biotinylated histon...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	15400.0	nM	4.81	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Mannose-6-phosphate isomerase	IC50	=	17785.5	nM	4.75	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Histone acetyltransferase KAT2A	IC50	=	19900.0	nM	4.7	Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 ami...	-
Histone acetyltransferase p300	IC50	=	24700.0	nM	4.61	Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amin...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	26400.0	nM	4.58	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	36100.0	nM	4.44	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Phosphomannomutase 2	IC50	=	65900.0	nM	4.18	PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00245H	Histone acetyltransferase KAT2B	2
-	10.1039/C4MD00245H	Histone acetyltransferase KAT2A	2
-	10.1039/C4MD00245H	Histone acetyltransferase p300	2
19540764	10.1016/j.bmc.2009.05.054	RAW264.7	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine