SCHEMBL9814546

SCHEMBL9814546

COc1cc(C)ncc1OC(C)=O

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TNFSF11 O14788 1/20 0.53
TSHR P16473 1/20 0.47
NR3C1 P04150 1/20 0.44
JUN P05412 1/20 0.43
NFKB1 P19838 1/20 0.43
PTGS1 P23219 1/20 0.42
BACE1 P56817 1/20 0.40
ALDH1A1 P00352 2/20 0.40
F2 P00734 1/20 0.40
GLA P06280 1/20 0.40
HPGD P15428 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
RXFP1 Q9HBX9 1/20 0.39
VCP P55072 1/20 0.39
PDE10A Q9Y233 1/20 0.39
HTT P42858 2/20 0.39
PKM P14618 2/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38

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
SCHEMBL1054720 0.80 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2PDE10A
SCHEMBL22842606 0.76 HTT (0.47) TSHRSMN1; SMN2RXFP1PDE10AHTT
SCHEMBL27602532 0.76 TNFSF11 (0.83) TNFSF11TSHRNR3C1JUNNFKB1
SCHEMBL21723164 0.76 TNFSF11 (0.83) TNFSF11TSHRNR3C1JUNNFKB1
SCHEMBL8928654 0.76 TNFSF11 (0.83) TNFSF11TSHRNR3C1JUNNFKB1
SCHEMBL27263430 0.76 HTT (0.37) TNFSF11TSHRALDH1A1F2GLA
SCHEMBL11011803 0.76 CYP4F2 (0.41) TNFSF11BACE1ALDH1A1HPGDSMN1; SMN2
SCHEMBL11011775 0.75 PTGS1 (0.36) TNFSF11TSHRNR3C1NFKB1PTGS1
SCHEMBL30465447 0.73 KDM4E (0.47) ALDH1A1HPGDPKM
SCHEMBL5008438 0.73 KDM4E (0.47) ALDH1A1HPGDPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0150984-B1 6-(SUBSTITUTED) METHYLENEPENICILLANIC AND 6-(SUBSTITUTED) HYDROXYMETHYLPENICILLANIC ACIDS AND DERIVATIVES THEREOF PFIZER INC. (US) 1991-09-11 EP disclosed
US-5015473-A Beta-lactamase inhibitors PFIZER INC. (US) 1991-05-14 US disclosed
US-4826833-A ANTIBIOTICS PFIZER INC. (US) 1989-05-02 US disclosed
EP-0150984-A2 6-(Substituted) methylenepenicillanic and 6-(substituted) hydroxymethylpenicillanic acids and derivatives thereof PFIZER INC. (US) 1985-08-07 EP disclosed