Cetrorelix

SCHEMBL21174252

CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CCNC(=NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN=C(NCC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC

nearest known ligand 0.84

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

GNRHR

The experimentally established mechanism targets of Cetrorelix. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 5)

	gene	UniProt	supporting neighbours	confidence
▸	GNRHR known ✓	P30968	12/20	0.84

▸	DRD1	P21728	1/20	0.81

▸	OPRM1	P35372	1/20	0.81

▸	MRGPRX2	Q96LB1	1/20	0.81

▸	ABCB11	O95342	1/20	0.80

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
Teverelix SCHEMBL3152088	0.96	GNRHR (0.84)	GNRHRDRD1OPRM1MRGPRX2ABCB11
SCHEMBL61985	0.93	GNRHR (0.86)	GNRHRDRD1OPRM1MRGPRX2ABCB11
SCHEMBL6053414	0.93	GNRHR (0.86)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Acetic Acid SCHEMBL33809	0.93	GNRHR (0.88)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Ganirelix SCHEMBL19712192	0.93	GNRHR (0.98)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Ganirelix SCHEMBL4405429	0.93	GNRHR (0.98)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Ganirelix SCHEMBL719978	0.93	GNRHR (0.98)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Ganirelix SCHEMBL29402980	0.92	GNRHR (1.00)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Ganirelix SCHEMBL20521061	0.92	GNRHR (1.00)	GNRHRDRD1OPRM1MRGPRX2ABCB11
Cetrorelix SCHEMBL24040283	0.92	GNRHR (0.89)	GNRHRDRD1OPRM1MRGPRX2ABCB11

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-3512583-A1	SYRINGE-CONNECTOR DEVICE FOR THE SEPARATE ADMINISTRATION OF CONTROLLED QUANTITIES AT LEAST TWO PRODUCTS IN A SINGLE INJECTION	Edix SA (LU)	2019-07-24	—	—	EP	disclosed