Compound Detail

CHEMBL3216780

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CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCC2CCCN2C)cc1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3216780
Phase	Preclinical
Structure Type	MOL
InChI Key	QHIWQRQMKAGEQS-UHFFFAOYSA-N
Parent Compound	CHEMBL2079477
Active Moiety	CHEMBL2079477

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.7

MW (Da)

6.01

ALogP

HBA

HBD

66.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.75

EC50 1 meas. best 5.66

Ki 1 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	6.77	6.77	170.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	5.75	5.75	1770.0	1
Mu-type opioid receptor CHEMBL233	EC50	5.66	5.66	2200.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	5.39	5.39	4040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	170.0	nM	6.77	Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cel...	24900459
Nitric oxide synthase 1	IC50	=	1770.0	nM	5.75	Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to...	24900459
Mu-type opioid receptor	EC50	=	2200.0	nM	5.66	Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ...	24900459
Nitric oxide synthase 3	IC50	=	4040.0	nM	5.39	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