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Cetrorelix

Cetrorelix

SCHEMBL1462430

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.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.CC(=O)O

nearest known ligand 0.90

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)

geneUniProtsupporting neighboursconfidence
▸ GNRHR known ✓ P30968 12/20 0.88
▸ ABCB11 O95342 1/20 0.90
▸ DRD1 P21728 1/20 0.88
▸ OPRM1 P35372 1/20 0.88
▸ MRGPRX2 Q96LB1 1/20 0.88

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.

Compoundsimilaritytop predictedshared targets
Cetrorelix SCHEMBL61332 1.00 ABCB11 (0.90) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL31410929 1.00 ABCB11 (0.90) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL31410928 1.00 ABCB11 (0.90) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL6149471 1.00 ABCB11 (0.90) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL22391501 0.99 ABCB11 (0.88) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL24040297 0.99 GNRHR (0.89) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL571416 0.99 GNRHR (0.89) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL24040296 0.99 GNRHR (0.89) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL30883014 0.99 GNRHR (0.89) ABCB11GNRHRDRD1OPRM1MRGPRX2
Cetrorelix SCHEMBL24040283 0.99 GNRHR (0.89) ABCB11GNRHRDRD1OPRM1MRGPRX2

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2494075-A2 TEMPLATED NANOCONJUGATES Northwestern University (US) 2012-09-05 — — EP disclosed
EP-2473160-A1 DELIVERY OF THERAPEUTIC AGENTS USING OLIGONUCLEOTIDE-MODIFIED NANOPARTICLES AS CARRIERS Northwestern University (US) 2012-07-11 — — EP disclosed
WO-2011053940-A2 TEMPLATED NANOCONJUGATES NORTHWESTERN UNIVERSITY (US) 2011-05-05 — — WO disclosed
WO-2011028850-A1 DELIVERY OF THERAPEUTIC AGENTS USING OLIGONUCLEOTIDE-MODIFIED NANOPARTICLES AS CARRIERS NORTHWESTERN UNIVERSITY (US) 2011-03-10 — — WO disclosed
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