Compound Detail

CHEMBL2112248

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CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112248
Phase	Preclinical
Structure Type	BOTH
InChI Key	KHZMWMBLYZHOQJ-KXQLWDMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

754.9

MW (Da)

1.54

ALogP

HBA

HBD

205.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Ki 3 meas. best 8.89

Kd 1 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL2049	Ki	8.89	8.765	1.3	2
Oxytocin receptor CHEMBL3996	Ki	8.89	8.89	1.3	1
Rattus norvegicus CHEMBL376	Kd	8.82	8.82	1.5	1
Oxytocin receptor CHEMBL3996	IC50	8.22	8.22	6.0	1
Rattus norvegicus CHEMBL376	IC50	7.38	7.38	42.0	1
Vasopressin V2 receptor CHEMBL3766	IC50	5.96	5.96	1100.0	1
Vasopressin V1a receptor CHEMBL2868	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	1.3	nM	8.89	Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b...	1331448
Oxytocin receptor	Ki	=	1.3	nM	8.89	Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b...	1331448
Rattus norvegicus	Kd	=	1.514	nM	8.82	pA2 value was determined from regression analysis of log (dose ratio-1) vs -log ...	1331448
Oxytocin receptor	Ki	=	2.3	nM	8.64	Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b...	1331448
Oxytocin receptor	IC50	=	6.0	nM	8.22	Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor...	1331448
Rattus norvegicus	IC50	=	42.0	nM	7.38	Compound was evaluated for the inhibition of accumulation of total [3H]inositol ...	1331448
Vasopressin V2 receptor	IC50	=	1100.0	nM	5.96	Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu...	1331448
Vasopressin V1a receptor	IC50	=	4000.0	nM	5.4	Concentration required to displace 50% of [3H]arginine vasopressin from rat live...	1331448

PubMed	DOI	Target Context	# Activities
1331448	10.1021/jm00099a019	Oxytocin receptor	4
1331448	10.1021/jm00099a019	Rattus norvegicus	3
1331448	10.1021/jm00099a019	Vasopressin V1a receptor	1
1331448	10.1021/jm00099a019	Vasopressin V2 receptor	1
1331448	10.1021/jm00099a019	No relevant target	1

Data from ChEMBL 36 via Core Engine