SCHEMBL4589116

SCHEMBL4589116

C=C[C@]12CC[C@]3(C)C[C@H](OC(C)=O)C[C@H]3[C@@H]1CCc1cc(O)ccc12

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 3/20 0.41
CYP3A4 P08684 3/20 0.41
MEN1 O00255 2/20 0.41
ALOX15 P16050 2/20 0.41
KMT2A Q03164 2/20 0.41
LMNA P02545 2/20 0.41
BRCA1 P38398 1/20 0.41
RECQL P46063 1/20 0.41
SOD1 P00441 1/20 0.41
HSD17B10 Q99714 2/20 0.40
AKR1C3 P42330 1/20 0.40
TSHR P16473 1/20 0.40
NR3C1 P04150 8/20 0.38
ESR1 P03372 4/20 0.37
ESR2 Q92731 4/20 0.37
NR1H2 P55055 3/20 0.35
NR1H3 Q13133 3/20 0.35
PGR P06401 2/20 0.34
MAPT P10636 2/20 0.34
TP53 P04637 1/20 0.34

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
SCHEMBL4590088 0.89 SMN1; SMN2 (0.42) MAPK1CYP3A4MEN1ALOX15KMT2A
SCHEMBL4587609 0.87 MAPT (0.47) MAPK1CYP3A4MEN1ALOX15KMT2A
SCHEMBL3851828 0.84 CA2 (0.40) SOD1ESR1STS
SCHEMBL1829950 0.83 NR3C1 (0.41) CYP3A4MEN1KMT2ALMNARECQL
SCHEMBL6232518 0.83 NR3C1 (0.41) CYP3A4MEN1KMT2ALMNARECQL
SCHEMBL6232522 0.83 NR3C1 (0.41) CYP3A4MEN1KMT2ALMNARECQL
SCHEMBL5172821 0.82 CA2 (0.41) LMNASOD1ESR1STS
SCHEMBL5149829 0.82 CA2 (0.41) LMNASOD1ESR1STS
SCHEMBL2214509 0.82 CA2 (0.41) LMNASOD1ESR1STS
SCHEMBL3845724 0.82 CA2 (0.41) LMNASOD1ESR1STS

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 8 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 claimed
US-20080132476-A1 SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGENS KOSEMUND DIRK 2008-06-05 US claimed
EP-1517914-B1 9-ALPHA-SUBSTITUTED ESTRATRIENES AS SELECTIVELY ACTIVE ESTROGEN SCHERING AG (DE) 2005-08-31 EP claimed
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens SCHERING AG (DE) 2004-05-06 US claimed
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
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens SCHERING AG (DE) 2004-05-06 US 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 MAPK1 2219/4885CYP3A4 432/4885MEN1 2204/4885
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens ESRRA, ESR2, HSD17B11 MAPK1 1924/4885CYP3A4 414/4885MEN1 3008/4885

“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.