SCHEMBL17739312

SCHEMBL17739312

O=C(OCc1ccccc1)c1cc(F)cc(OCc2ccccc2)c1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ HPD P32754 1/20 0.47
▸ HTT P42858 2/20 0.46
▸ ALDH1A1 P00352 2/20 0.45
▸ CTSV O60911 2/20 0.44
▸ CTSL P07711 2/20 0.44
▸ RAB9A P51151 1/20 0.44
▸ TDP1 Q9NUW8 1/20 0.44
▸ MAPT P10636 1/20 0.43
▸ CYP19A1 P11511 2/20 0.43
▸ COMT P21964 1/20 0.43
▸ LMNA P02545 1/20 0.42
▸ MGMT P16455 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ POLB P06746 1/20 0.41
▸ PTGER1 P34995 1/20 0.41

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
SCHEMBL16266200 0.85 MGMT (0.51) HPDCTSVCTSLMAPTCYP19A1
SCHEMBL2991148 0.83 HTT (0.53) HPDHTTALDH1A1CTSVCTSL
SCHEMBL2434879 0.81 CYP19A1 (0.51) HPDCTSVCTSLMAPTCYP19A1
SCHEMBL21685240 0.80 MGMT (0.53) HPDCTSVCTSLMAPTCYP19A1
SCHEMBL19320318 0.79 CYP19A1 (0.49) HPDTDP1MAPTCYP19A1MGMT
SCHEMBL34476061 0.79 CYP19A1 (0.46) HPDCTSVCTSLMAPTCYP19A1
SCHEMBL2432724 0.79 CYP19A1 (0.49) HPDHTTALDH1A1CTSVCTSL
SCHEMBL1202073 0.79 RAB9A (0.53) ALDH1A1CTSVCTSLRAB9ATDP1
SCHEMBL6133440 0.78 FFAR4 (0.58) HTTALDH1A1RAB9ATDP1MAPT
SCHEMBL1646547 0.78 HTT (0.57) HTTALDH1A1TDP1MAPTLMNA

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
US-20160130279-A1 PATHWAY SPECIFIC ASSAYS FOR PREDICTING IRRITABLE BOWEL SYNDROME DIAGNOSIS NESTEC S.A. (CH) 2016-05-12 — — US disclosed
US-20160130279-A1 PATHWAY SPECIFIC ASSAYS FOR PREDICTING IRRITABLE BOWEL SYNDROME DIAGNOSIS NESTEC S.A. (CH) 2016-05-12 — — 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-20160130279-A1 PATHWAY SPECIFIC ASSAYS FOR PREDICTING IRRITABLE BOWEL SYNDROME DIAGNOSIS FABP2, TPH2, TPH1 HPD 243/4885HTT 4478/4885ALDH1A1 3209/4885

“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.

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