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Etonogestrel

Etonogestrel

SCHEMBL8731710

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC

nearest known ligand 0.79

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Known targets — ChEMBL curated mechanism

PGR

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

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PGR known ✓ P06401 9/20 0.79
▸ ESR1 P03372 7/20 0.79
▸ AR P10275 7/20 0.79
▸ SHBG P04278 5/20 0.79
▸ OPRM1 P35372 3/20 0.79
▸ SLC6A4 P31645 7/20 0.77
▸ NR3C1 P04150 3/20 0.77
▸ CHRM2 P08172 3/20 0.77
▸ SLC6A2 P23975 3/20 0.77
▸ NR1I2 O75469 2/20 0.77
▸ ADORA3 P0DMS8 2/20 0.77
▸ PTGS1 P23219 2/20 0.77
▸ SLC6A3 Q01959 2/20 0.77
▸ DRD1 P21728 1/20 0.77
▸ AGTR1 P30556 1/20 0.77
▸ CCKBR P32239 1/20 0.77
▸ DRD3 P35462 1/20 0.77
▸ PDE4D Q08499 1/20 0.77
▸ KCNH2 Q12809 1/20 0.77
▸ LMNA P02545 7/20 0.71

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
Etonogestrel SCHEMBL14941286 0.95 SHBG (0.87) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL5803370 0.94 PGR (0.74) PGRESR1ARSHBGOPRM1
Gestodene SCHEMBL9421328 0.91 PGR (0.69) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL117703 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL1649327 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL19510085 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL14946854 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL484265 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL6462179 0.89 SHBG (1.00) PGRESR1ARSHBGOPRM1
Etonogestrel SCHEMBL28648883 0.88 SHBG (0.98) PGRESR1ARSHBGOPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0868188-A2 CONTRACEPTIVE PROCESS AND KIT FOR FEMALE MAMMALS, COMPRISING A COMBINATION OF GESTAGEN AND OESTROGEN SCHERING AKTIENGESELLSCHAFT (DE) 1998-10-07 — — EP disclosed
WO-1997023228-A2 CONTRACEPTIVE PROCESS AND KIT FOR FEMALE MAMMALS, COMPRISING A COMBINATION OF GESTAGEN AND OESTROGEN SCHERING AKTIENGESELLSCHAFT (DE) 1997-07-03 — — WO disclosed