Compound Detail

CHEMBL1370630

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COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1370630
Phase	Preclinical
Structure Type	MOL
InChI Key	QBNZBMVRFYREHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

3.70

ALogP

HBA

HBD

85.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.85

IC50 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division control protein 42 homolog CHEMBL6088	EC50	5.85	5.765	1400.0	2
Unchecked CHEMBL612545	EC50	5.55	5.55	2829.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division control protein 42 homolog	EC50	=	1400.0	nM	5.85	Inhibition of GST-tagged wildtype Cdc42 (unknown origin) incubated for 2 hrs in ...	37253305
Cell division control protein 42 homolog	EC50	=	2100.0	nM	5.68	Inhibition of GST-tagged wildtype Cdc42 (unknown origin) incubated for 2 hrs in ...	37253305
Unchecked	EC50	=	2829.0	nM	5.55	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	3800.0	nM	5.42	Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluore...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
37253305	10.1016/j.bmc.2023.117337	Cell division control protein 42 homolog	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine