SCHEMBL10211971

SCHEMBL10211971

C=CCc1c(C)ccc([N+](=O)[O-])c1OCC(=O)OC

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.42
TDP1 Q9NUW8 2/20 0.38
POLB P06746 2/20 0.38
ALDH1A1 P00352 6/20 0.38
KDM4E B2RXH2 3/20 0.38
CYP2C19 P33261 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
HPGD P15428 1/20 0.37
PDGFRB P09619 1/20 0.37
FGFR1 P11362 1/20 0.37
PDGFRA P16234 1/20 0.37
FLT1 P17948 1/20 0.37
FGFR3 P22607 1/20 0.37
KDR P35968 1/20 0.37
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36

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
SCHEMBL5261599 0.88 KMT2A (0.41) TDP1POLBALDH1A1KDM4ECYP2C19
SCHEMBL5261603 0.88 KMT2A (0.41) TDP1POLBALDH1A1KDM4ECYP2C19
SCHEMBL6058052 0.77 MAPT (0.42) POLBALDH1A1CYP2C19CYP1A2CYP3A4
SCHEMBL428060 0.77 TDP1 (0.40) TDP1POLBALDH1A1KDM4EHPGD
SCHEMBL428061 0.77 TDP1 (0.40) TDP1POLBALDH1A1KDM4EHPGD
SCHEMBL4176290 0.75 ALDH1A1 (0.54) PTGS2TDP1POLBALDH1A1KDM4E
SCHEMBL428326 0.74 GPR35 (0.42) TDP1POLBALDH1A1CYP3A4
SCHEMBL10211890 0.71 POLB (0.45) PTGS2POLBALDH1A1KDM4ECYP2C19
SCHEMBL23120941 0.70 PTGS2 (0.54) PTGS2POLBALDH1A1KDM4EHPGD
SCHEMBL27798824 0.70 ALDH1A1 (0.62) PTGS2POLBALDH1A1KDM4ERAB9A

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
US-20120022056-A1 FUSED TRICYCLIC DERIVATIVES FOR THE TREATMENT OF PSYCHOTIC DISORDERS BENTLEY JONATHAN (IT) 2012-01-26 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 (1 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-20120022056-A1 FUSED TRICYCLIC DERIVATIVES FOR THE TREATMENT OF PSYCHOTIC DISORDERS GABBR1, GABRQ, GABRE PTGS2 4013/4885TDP1 689/4885POLB 1588/4885

“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.