SCHEMBL4590088

SCHEMBL4590088

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.42
MAPT P10636 3/20 0.42
CYP3A4 P08684 3/20 0.42
TP53 P04637 2/20 0.42
AKR1C3 P42330 1/20 0.41
ESR1 P03372 3/20 0.40
LMNA P02545 3/20 0.40
ADORA3 P0DMS8 2/20 0.40
ATM Q13315 2/20 0.40
OPRM1 P35372 2/20 0.40
PGR P06401 1/20 0.40
AR P10275 1/20 0.40
CHRM1 P11229 1/20 0.40
TBXA2R P21731 1/20 0.40
ADRA1A P35348 1/20 0.40
SLC6A3 Q01959 1/20 0.40
NR1H2 P55055 2/20 0.39
NR1H3 Q13133 2/20 0.39
PTPN1 P18031 2/20 0.33
STS P08842 1/20 0.33

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
SCHEMBL4589116 0.89 MAPK1 (0.41) MAPTCYP3A4TP53AKR1C3ESR1
SCHEMBL3845560 0.87 PTPN2 (0.36) SMN1; SMN2MAPTCYP3A4TP53AKR1C3
SCHEMBL5152125 0.85 SMN1; SMN2 (0.35) SMN1; SMN2MAPTCYP3A4TP53AKR1C3
SCHEMBL3848339 0.85 SMN1; SMN2 (0.35) SMN1; SMN2MAPTCYP3A4TP53AKR1C3
SCHEMBL3845720 0.84 NR1H2 (0.33) SMN1; SMN2MAPTCYP3A4TP53AKR1C3
SCHEMBL4589641 0.77 LMNA (0.39) SMN1; SMN2MAPTCYP3A4ESR1LMNA
SCHEMBL4587609 0.77 MAPT (0.47) SMN1; SMN2MAPTCYP3A4TP53ESR1
SCHEMBL3851828 0.76 CA2 (0.40) ESR1PTPN1STSSOD1CA2
SCHEMBL6536200 0.74 ESR1 (0.46) SMN1; SMN2MAPTCYP3A4TP53AKR1C3
SCHEMBL5172821 0.74 CA2 (0.41) ESR1LMNASTSSOD1CA2

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 SMN1; SMN2 4049/4885MAPT 3859/4885CYP3A4 432/4885
US-20040087565-A1 9-alpha-substituted estratrienes as selectively active estrogens ESRRA, ESR2, HSD17B11 SMN1; SMN2 4247/4885MAPT 4118/4885CYP3A4 414/4885

“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.