Compound Detail

CHEMBL439044

Enter ChEMBL ID:

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

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439044
Phase	Preclinical
Structure Type	MOL
InChI Key	GTYWGUNQAMYZPF-QPLNMOKZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

992.2

MW (Da)

-2.55

ALogP

HBA

HBD

373.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H65N11O12S2
MW	992.19
Aromatic Rings	1
Heavy Atoms	68
NP-Likeness	0.52

Activity Summary

EC50 10 meas. best 10.4

Ki 1 meas. best 9.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL2049	EC50	10.4	10.2667	0.0	3
Oxytocin receptor CHEMBL2049	Ki	9.48	9.48	0.3	1
Vasopressin V1a receptor CHEMBL1889	EC50	8.49	7.88	3.2	4
Vasopressin V2 receptor CHEMBL1790	EC50	8.46	8.46	3.5	1
Vasopressin V1b receptor CHEMBL1921	EC50	6.75	6.75	180.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	27.0	mL.min-1.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	EC50	=	0.04	nM	10.4	Agonist activity at human oxytocin receptor expressed in CHO cells assessed as i...	27297999
Oxytocin receptor	EC50	=	0.04	nM	10.4	Agonist activity at human OTR expressed in CHO cells assessed as increase in cal...	29273395
Oxytocin receptor	EC50	=	0.1	nM	10.0	Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hr...	24874785
Oxytocin receptor	Ki	=	0.33	nM	9.48	Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expresse...	27297999
Vasopressin V1a receptor	EC50	=	3.2	nM	8.49	Agonist activity at human V1b receptor expressed in CHO cells assessed as calciu...	28438540
Vasopressin V2 receptor	EC50	=	3.5	nM	8.46	Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs b...	24874785
Vasopressin V1a receptor	EC50	=	11.0	nM	7.96	Agonist activity at human V1a receptor expressed in CHO cells assessed as calciu...	28438540
Vasopressin V1a receptor	EC50	=	21.0	nM	7.68	Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs ...	24874785
Vasopressin V1a receptor	EC50	=	41.0	nM	7.39	Agonist activity at vasopressin 1a receptor (unknown origin)	29273395
Vasopressin V1b receptor	EC50	=	180.0	nM	6.75	Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs ...	24874785

Literature References

PubMed	DOI	Target Context	# Activities
24874785	10.1021/jm500365s	Vasopressin V1a receptor	4
27297999	10.1016/j.bmc.2016.05.062	Oxytocin receptor	3
24874785	10.1021/jm500365s	Unchecked	3
985884	10.1021/jm00228a017	Rattus norvegicus	2
29273395	10.1016/j.bmcl.2017.12.027	Oxytocin receptor	2
28438540	10.1016/j.bmcl.2017.04.030	Unchecked	2
28438540	10.1016/j.bmcl.2017.04.030	Vasopressin V1a receptor	2
24874785	10.1021/jm500365s	Vasopressin V1b receptor	1
29273395	10.1016/j.bmcl.2017.12.027	Vasopressin V1a receptor	1
29273395	10.1016/j.bmcl.2017.12.027	ADMET	1
28438540	10.1016/j.bmcl.2017.04.030	Oxytocin receptor	1
24874785	10.1021/jm500365s	Rattus norvegicus	1
985884	10.1021/jm00228a017	Oxytocin receptor	1
24874785	10.1021/jm500365s	Oxytocin receptor	1
24874785	10.1021/jm500365s	Vasopressin V2 receptor	1
940106	10.1021/jm00229a003	Rattus norvegicus	1
940106	10.1021/jm00229a003	Gallus gallus	1
940106	10.1021/jm00229a003	NON-PROTEIN TARGET	1
985884	10.1021/jm00228a017	Gallus gallus	1
985884	10.1021/jm00228a017	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine