SCHEMBL5168726

SCHEMBL5168726

C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)C2=O

nearest known ligand 0.71

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
STS P08842 18/20 0.71
CA1 P00915 2/20 0.71
CA2 P00918 2/20 0.71
CA9 Q16790 2/20 0.71
ESR1 P03372 1/20 0.71
CA4 P22748 1/20 0.71
CA6 P23280 1/20 0.71
ESR2 Q92731 1/20 0.71
ABCC1 P33527 2/20 0.60
ABCC4 O15439 1/20 0.60
CYP2C9 P11712 1/20 0.60
SLCO1B1 Q9Y6L6 1/20 0.60
KDM4E B2RXH2 1/20 0.57

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
SCHEMBL14652461 0.88 LMNA (0.69) STSCA1CA2CA9ESR1
SCHEMBL9558249 0.88 LMNA (0.69) STSCA1CA2CA9ESR1
SCHEMBL5164141 0.87 STS (0.61) STSCA1CA2CA9ESR1
SCHEMBL12379776 0.85 HSD17B1 (0.71) STSCA1CA2CA9ESR1
SCHEMBL5657110 0.85 HSD17B1 (0.71) STSCA1CA2CA9ESR1
SCHEMBL11481676 0.84 SMN1; SMN2 (0.67) STSESR1ABCC1ABCC4CYP2C9
SCHEMBL8519476 0.84 SMN1; SMN2 (0.67) STSESR1ABCC1ABCC4CYP2C9
Emate SCHEMBL6370815 0.83 STS (1.00) STSCA1CA2CA9ESR1
Emate SCHEMBL14548146 0.83 STS (1.00) STSCA1CA2CA9ESR1
Emate SCHEMBL10062721 0.83 STS (1.00) STSCA1CA2CA9ESR1

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-1772462-A2 Steroid sulfamates, method for the production and use thereof Sterix Limited (GB) 2007-04-11 EP disclosed
US-6339079-B1 FOR THERAPY AND DIAGNOSIS OF ESTROGEN-DEPENDENT TUMORS ID PHARMA GMBH (DE) 2002-01-15 US disclosed