Compound Detail

CHEMBL3217210

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CCOc1ccc(Cc2nc3cc(NC(=N)c4ccsc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3217210
Phase	Preclinical
Structure Type	MOL
InChI Key	MBYCWDOYSWELHL-UHFFFAOYSA-N
Parent Compound	CHEMBL2078677
Active Moiety	CHEMBL2078677

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.7

MW (Da)

5.87

ALogP

HBA

HBD

66.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.56

Ki 1 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	7.92	7.92	12.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	5.56	5.56	2760.0	1
Nitric oxide synthase 3 CHEMBL4803	IC50	4.53	4.53	29500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	12.0	nM	7.92	Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cel...	24900459
Nitric oxide synthase 1	IC50	=	2760.0	nM	5.56	Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to...	24900459
Nitric oxide synthase 3	IC50	=	29500.0	nM	4.53	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