Compound Detail

CHEMBL1499658

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COc1cccc(-n2c(SCc3cc(=O)oc4cc(O)c(O)cc34)nc3ccccc3c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1499658
Phase	Preclinical
Structure Type	MOL
InChI Key	UIJVLXZGLBZCPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

474.5

MW (Da)

4.20

ALogP

HBA

HBD

114.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H18N2O6S
MW	474.49
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	-1.01

Activity Summary

IC50 9 meas. best 5.7

EC50 2 meas. best 5.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862	IC50	5.7	5.205	2000.0	2
NS3 CHEMBL1293269	IC50	5.64	5.64	2314.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.57	5.57	2718.4	1
Unchecked CHEMBL612545	IC50	5.42	4.6833	3814.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.25	5.25	5675.0	1
Unchecked CHEMBL612545	EC50	4.82	4.82	15110.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.81	4.81	15579.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	4.68	4.68	21060.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Runt-related transcription factor 1/Core-binding factor subunit beta	IC50	=	2000.0	nM	5.7	PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee...	-
NS3	IC50	=	2314.0	nM	5.64	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2718.36	nM	5.57	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Unchecked	IC50	=	3814.0	nM	5.42	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
ATP-dependent molecular chaperone HSP82	EC50	=	5675.0	nM	5.25	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	15110.0	nM	4.82	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Mannose-6-phosphate isomerase	IC50	=	15579.0	nM	4.81	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Runt-related transcription factor 1/Core-binding factor subunit beta	IC50	=	19300.0	nM	4.71	PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the...	-
Transitional endoplasmic reticulum ATPase	IC50	=	21060.0	nM	4.68	PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for ...	-
Unchecked	IC50	=	46364.0	nM	4.33	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Unchecked	IC50	=	49770.0	nM	4.3	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine