SCHEMBL11098014

SCHEMBL11098014

C=CC(=O)OCCC12CC3CC(CC(C)(C3)C1(C)CCO)C2

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.41
HPGD P15428 1/20 0.35
ALDH1A1 P00352 4/20 0.34
TP53 P04637 2/20 0.34
HIF1A Q16665 2/20 0.34
CYP3A4 P08684 1/20 0.34
HSD17B10 Q99714 1/20 0.34
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
THRB P10828 1/20 0.31
MAPT P10636 1/20 0.30
ATM Q13315 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30

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
Acrylic Acid SCHEMBL11098020 0.83 THRB (0.33) THRB
SCHEMBL4858002 0.75 TSHR (0.46) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL10054238 0.70 MEN1 (0.54) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL27689963 0.70 ALDH1A1 (0.44) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL4858011 0.66 ALDH1A1 (0.40) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL11102763 0.65 TSHR (0.30) TSHR
SCHEMBL20312889 0.65 ALDH1A1 (0.52) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL14368557 0.65 TSHR (0.44) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL22399786 0.65 TSHR (0.40) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL26936019 0.65 MEN1 (0.48) TSHRHPGDALDH1A1TP53HIF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0053621-B1 UNSATURATED ESTERS OF ADAMANTANE CONTAINING DIOLS AND THERMO-RESISTANT CROSS-LINKED POLYMERS THEREFROM BATTELLE MEMORIAL INSTITUTE (CH) 1984-07-25 EP claimed