SCHEMBL4588059

SCHEMBL4588059

COc1ccc2c(c1)CCC1C3C[C@@H](CC(=O)O)C[C@@]3(C)CC[C@]21C#N

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 4/20 0.45
ESR1 P03372 3/20 0.45
POLA1 P09884 2/20 0.38
MTNR1A P48039 1/20 0.37
MTNR1B P49286 1/20 0.37
PPARD Q03181 3/20 0.37
FFAR4 Q5NUL3 2/20 0.36
PPARA Q07869 1/20 0.36
CA1 P00915 2/20 0.36
CA2 P00918 2/20 0.36
ACHE P22303 2/20 0.36
OPRM1 P35372 1/20 0.35
OPRK1 P41145 1/20 0.35
CYP2C9 P11712 1/20 0.35
TSHR P16473 1/20 0.35
CYP2C19 P33261 1/20 0.35
CYP3A4 P08684 1/20 0.35
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35

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
SCHEMBL4588054 1.00 ESR2 (0.45) ESR2ESR1POLA1MTNR1AMTNR1B
SCHEMBL4587928 0.88 ESR2 (0.59) ESR2ESR1
SCHEMBL6228937 0.88 ESR2 (0.59) ESR2ESR1
SCHEMBL6228939 0.88 ESR2 (0.59) ESR2ESR1
SCHEMBL4587924 0.88 ESR2 (0.59) ESR2ESR1
SCHEMBL6536200 0.83 ESR1 (0.46) ESR2ESR1POLA1MTNR1AMTNR1B
SCHEMBL4589680 0.74 LMNA (0.57) ESR2ESR1OPRM1CYP2C19CYP3A4
SCHEMBL4589686 0.74 LMNA (0.57) ESR2ESR1OPRM1CYP2C19CYP3A4
SCHEMBL4588110 0.71 ESR2 (0.67) ESR2ESR1CYP2C9CYP2C19
SCHEMBL8048886 0.68 PPARD (0.42) ESR2ESR1POLA1MTNR1AMTNR1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7414043-B2 9-α-substituted estratrienes as selectively active estrogens SCHERING AG (DE) 2008-08-19 US disclosed
US-20080132476-A1 SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGENS KOSEMUND DIRK 2008-06-05 US disclosed
EP-1517914-B1 9-ALPHA-SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGEN SCHERING AG (DE) 2005-08-31 EP disclosed
EP-1517914-A2 9-ALPHA-SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGEN Schering Aktiengesellschaft (DE) 2005-03-30 EP disclosed
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens SCHERING AG (DE) 2004-05-06 US disclosed
WO-2003104253-A2 9-ALPHA-SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGEN SCHERING AKTIENGESELLSCHAFT (DE) 2003-12-18 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080132476-A1 SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGENS ESRRA, ESR2, ESR1 ESR2 2/4885ESR1 3/4885POLA1 1723/4885
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens ESRRA, ESR2, HSD17B11 ESR2 2/4885ESR1 7/4885POLA1 920/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.