Compound Detail

CHEMBL208787

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2occc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL208787
Phase	Preclinical
Structure Type	MOL
InChI Key	DIHNBIJLWDSARE-ZRJLEYOISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.6

MW (Da)

4.16

ALogP

HBA

HBD

91.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.6

Ki 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL2049	Ki	9.0	8.7	1.0	2
Oxytocin receptor CHEMBL3996	Ki	7.2	7.2	63.1	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.6	5.485	2500.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.46	5.46	3500.0	1
Vasopressin V2 receptor CHEMBL1790	Ki	5.3	5.3	5011.9	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.21	4.21	62000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.14	4.14	73000.0	1

Parameter	Value	Units	Species
CL	6.0	mL.min-1.kg-1	Canis lupus familiaris
CL	9.0	mL.min-1.kg-1	Rattus norvegicus
F	95.0	%	Canis lupus familiaris
F	68.0	%	Rattus norvegicus
T1/2	2.4	hr	Canis lupus familiaris
T1/2	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	1.0	nM	9.0	Displacement of [3H]oxytocin from human OTR	16821776
Oxytocin receptor	Ki	=	3.981	nM	8.4	Antagonist activity against human OTR expressed in CHO cells measured as calcium...	16821776
Oxytocin receptor	Ki	=	63.1	nM	7.2	Displacement of [3H]oxytocin from rat OTR	16821776
Cytochrome P450 3A4	IC50	=	2500.0	nM	5.6	Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic su...	16821776
Cytochrome P450 2C9	IC50	=	3500.0	nM	5.46	Inhibition of CYP450 2C9 transfected in human microsome	16821776
Cytochrome P450 3A4	IC50	=	4300.0	nM	5.37	Inhibition of CYP450 3A4 transfected in human microsome using PPR fluorogenic su...	16821776
Vasopressin V2 receptor	Ki	=	5011.87	nM	5.3	Displacement of vasopressin from human V2R	16821776
Cytochrome P450 2D6	IC50	=	62000.0	nM	4.21	Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic su...	16821776
Cytochrome P450 1A2	IC50	=	73000.0	nM	4.14	Inhibition of CYP450 1A2 transfected in human microsome	16821776

PubMed	DOI	Target Context	# Activities
16821776	10.1021/jm060073e	Rattus norvegicus	5
16821776	10.1021/jm060073e	Canis familiaris	4
16821776	10.1021/jm060073e	Oxytocin receptor	4
16821776	10.1021/jm060073e	Unchecked	3
16821776	10.1021/jm060073e	Cytochrome P450 3A4	2
16821776	10.1021/jm060073e	Cytochrome P450 2D6	1
16821776	10.1021/jm060073e	Cytochrome P450 2C19	1
16821776	10.1021/jm060073e	Cytochrome P450 2C9	1
16821776	10.1021/jm060073e	Cytochrome P450 1A2	1
16821776	10.1021/jm060073e	Vasopressin V2 receptor	1
16821776	10.1021/jm060073e	Vasopressin V1b receptor	1
16821776	10.1021/jm060073e	Vasopressin V1a receptor	1

Data from ChEMBL 36 via Core Engine