Compound Detail

CHEMBL3217000

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CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3217000
Phase	Preclinical
Structure Type	MOL
InChI Key	JMUPYDMGBZGWBE-UHFFFAOYSA-N
Parent Compound	CHEMBL2079501
Active Moiety	CHEMBL2079501

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.6

MW (Da)

5.09

ALogP

HBA

HBD

66.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.13

EC50 1 meas. best 5.82

Ki 1 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	6.96	6.96	110.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	6.13	6.13	740.0	1
Mu-type opioid receptor CHEMBL233	EC50	5.82	5.82	1500.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	110.0	nM	6.96	Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cel...	24900459
Nitric oxide synthase 1	IC50	=	740.0	nM	6.13	Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to...	24900459
Mu-type opioid receptor	EC50	=	1500.0	nM	5.82	Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ...	24900459
Nitric oxide synthase 3	IC50	=	17000.0	nM	4.77	Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to...	24900459

PubMed	DOI	Target Context	# Activities
24900459	10.1021/ml200268w	Mu-type opioid receptor	2
24900459	10.1021/ml200268w	Nitric oxide synthase 1	1
24900459	10.1021/ml200268w	Nitric oxide synthase 3	1
24900459	10.1021/ml200268w	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine