Compound Detail

CHEMBL75913

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL75913
Phase	Preclinical
Structure Type	MOL
InChI Key	RFUGMMCRDMJZMS-QBFSEMIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

318.8

MW (Da)

3.12

ALogP

HBA

HBD

52.9

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H11ClN2O3S2
MW	318.81
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.58

Activity Summary

IC50 8 meas. best 5.32

EC50 2 meas. best 4.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.32	5.32	4757.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.28	5.125	5220.0	2
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.14	5.14	7200.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.81	4.5167	15500.0	3
Hexokinase-1 CHEMBL2688	EC50	4.26	4.26	55300.0	1
Hexokinase HKDC1 CHEMBL1741200	EC50	4.25	4.25	56900.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.16	4.16	69400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mannose-6-phosphate isomerase	IC50	=	4757.0	nM	5.32	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	5220.0	nM	5.28	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	7200.0	nM	5.14	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	10800.0	nM	4.97	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	15500.0	nM	4.81	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	34000.0	nM	4.47	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	54000.0	nM	4.27	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-
Hexokinase-1	EC50	=	55300.0	nM	4.26	PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ...	-
Hexokinase HKDC1	EC50	=	56900.0	nM	4.25	PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	69400.0	nM	4.16	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00423-4	NON-PROTEIN TARGET	5
-	10.1016/0960-894X(96)00062-5	Staphylococcus aureus	2
-	10.1016/0960-894X(96)00062-5	Enterococcus faecalis	2
-	10.1016/0960-894X(96)00062-5	Streptococcus pyogenes	2
-	10.1016/0960-894X(96)00062-5	Listeria monocytogenes	2
-	10.1016/0960-894X(96)00423-4	Candida albicans	2
-	10.1016/0960-894X(96)00423-4	Nakaseomyces glabratus	2
-	10.1016/0960-894X(96)00423-4	Candida tropicalis	2
-	10.1016/0960-894X(96)00423-4	Pichia kudriavzevii	2
-	10.1016/0960-894X(96)00423-4	Cryptococcus neoformans	2
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine