SCHEMBL4452678

SCHEMBL4452678

Cc1ccc(C)c(Cn2c(SCCCC(=O)O)nc3cccnc32)c1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CTSG P08311 2/20 0.49
CMA1 P23946 2/20 0.49
POLB P06746 1/20 0.48
TP53 P04637 5/20 0.46
THRB P10828 1/20 0.45
USP2 O75604 1/20 0.45
MAPT P10636 1/20 0.45
HTT P42858 1/20 0.45
PDPK1 O15530 1/20 0.44
HPGD P15428 2/20 0.43
ALDH1A1 P00352 2/20 0.43
ATM Q13315 1/20 0.43
HCRTR1 O43613 1/20 0.43

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
SCHEMBL9699251 0.79 HPGD (0.54) TP53THRBUSP2MAPTHTT
SCHEMBL19851011 0.78 MAPT (0.45) CTSGCMA1POLBTP53MAPT
SCHEMBL4447502 0.77 CTSG (0.49) CTSGCMA1POLBTP53MAPT
SCHEMBL4452976 0.77 CTSG (0.49) CTSGCMA1POLBTP53PDPK1
SCHEMBL5472178 0.73 TSHR (0.48) TP53MAPTALDH1A1
SCHEMBL19771398 0.73 HPGD (0.62) POLBTP53THRBUSP2MAPT
SCHEMBL12737666 0.71 NPSR1 (0.61) POLBTP53USP2MAPTHTT
SCHEMBL5622412 0.71 CTSG (0.57) CTSGCMA1POLBTP53PDPK1
SCHEMBL18149518 0.71 TSHR (0.55) POLBTP53MAPTALDH1A1
SCHEMBL9700228 0.70 ALDH1A1 (0.60) TP53THRBUSP2MAPTHTT

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-20030083315-A1 Human chymase inhibitors TEIJIN LIMITED (JP) 2003-05-01 US disclosed
EP-1167360-A9 HUMAN CHYMASE INHIBITORS TEIJIN LIMITED (JP) 2002-05-15 EP disclosed
EP-1167360-A1 HUMAN CHYMASE INHIBITORS TEIJIN LIMITED (JP) 2002-01-02 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-20030083315-A1 Human chymase inhibitors CMA1, CTRL, CPA4 CTSG 204/4885CMA1 1/4885POLB 2758/4885
US-20090054319-A1 Methods and Compositions for the Treatment of Hypertension and Gastrointestinal Disorders PTGIS, PTGIR, GRPR CTSG 1249/4885CMA1 313/4885POLB 911/4885

“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.