SCHEMBL4454584

SCHEMBL4454584

O=C(Cc1c[nH]c2ccccc12)Oc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1

nearest known ligand 0.58

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 4/20 0.58
CYP2C19 P33261 2/20 0.55
ALDH1A1 P00352 3/20 0.52
DNMT1 P26358 3/20 0.51
L3MBTL1 Q9Y468 1/20 0.50
NPSR1 Q6W5P4 1/20 0.48
GYS1 P13807 1/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
CA2 P00918 1/20 0.46
MEN1 O00255 2/20 0.45
MAPT P10636 2/20 0.45
KMT2A Q03164 2/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
LMNA P02545 1/20 0.45

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
SCHEMBL6072594 1.00 HRH3 (0.58) HRH3CYP2C19ALDH1A1DNMT1L3MBTL1
SCHEMBL4457014 0.83 HRH3 (0.52) HRH3CYP2C19ALDH1A1DNMT1L3MBTL1
SCHEMBL4451971 0.83 HRH3 (0.57) HRH3CYP2C19ALDH1A1DNMT1SMN1; SMN2
SCHEMBL13837136 0.81 CYP2C19 (0.69) CYP2C19ALDH1A1DNMT1L3MBTL1SMN1; SMN2
SCHEMBL12480383 0.81 CYP2C19 (0.69) CYP2C19ALDH1A1DNMT1L3MBTL1SMN1; SMN2
SCHEMBL9660764 0.78 HRH3 (0.64) HRH3CYP2C19ALDH1A1SMN1; SMN2MEN1
SCHEMBL2003499 0.77 MAPT (0.68) HRH3CYP2C19ALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL5742971 0.74 CYP2C19 (0.65) CYP2C19ALDH1A1L3MBTL1SMN1; SMN2MEN1
SCHEMBL5742979 0.74 CYP2C19 (0.65) CYP2C19ALDH1A1L3MBTL1SMN1; SMN2MEN1
SCHEMBL9418839 0.72 HRH3 (0.67) HRH3CYP2C19ALDH1A1SMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders MICROBIA, INC. (US) 2009-02-26 US disclosed
WO-2006102069-A2 METHODS AND COMPOSITIONS FOR THE TREATMENT OF HYPERTENSION AND GASTROINTESTINAL DISORDERS MICROBIA, INC. (US) 2006-09-28 WO disclosed
US-20040086537-A1 Prophylactic or threapeutic composition for ocular circulation disorders INOUE JUN (JP) 2004-05-06 US disclosed
EP-1224945-A1 TENSION-RELIEVING AGENTS FOR CILIARY MUSCLE Senju Pharmaceutical Co., Ltd. (JP) 2002-07-24 EP disclosed
EP-1112749-A2 PREVENTIVES OR REMEDIES FOR EYE CIRCULATORY FAILURE Senju Pharmaceutical Co., Ltd. (JP) 2001-07-04 EP 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 (2 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-20040086537-A1 Prophylactic or threapeutic composition for ocular circulation disorders CMA1, THOP1, TPSAB1 HRH3 804/4885CYP2C19 1360/4885ALDH1A1 1567/4885
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders PTGIS, PTGIR, GRPR HRH3 85/4885CYP2C19 736/4885ALDH1A1 4587/4885

“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.