SCHEMBL1781697

SCHEMBL1781697

CCC(C)(C)C(O)C(C)=O

nearest known ligand 0.32

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.32
TSHR P16473 1/20 0.32
LMNA P02545 1/20 0.32
HSD17B10 Q99714 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
PTGS1 P23219 1/20 0.31
KCNH2 Q12809 1/20 0.31

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
SCHEMBL18611857 1.00 ALDH1A1 (0.32) ALDH1A1TSHRLMNAHSD17B10TDP1
SCHEMBL18610929 0.80 ALDH1A1 (0.33) ALDH1A1LMNAHSD17B10
SCHEMBL18610934 0.80 ALDH1A1 (0.33) ALDH1A1LMNAHSD17B10
SCHEMBL1783885 0.80 ALDH1A1 (0.33) ALDH1A1LMNAHSD17B10
SCHEMBL14661898 0.79 CPT2 (0.38) ALDH1A1TSHRTDP1PTGS1
SCHEMBL10074938 0.79 PTGS1 (0.48) ALDH1A1TDP1PTGS1KCNH2
SCHEMBL14661666 0.79 CPT2 (0.38) ALDH1A1TSHRTDP1PTGS1
SCHEMBL8277447 0.79 CPT2 (0.38) ALDH1A1TSHRTDP1PTGS1
SCHEMBL8276187 0.79 ALDH1A1 (0.32) ALDH1A1TSHRLMNAHSD17B10TDP1
SCHEMBL9006867 0.77 TDP1 (0.36) ALDH1A1TSHRTDP1PTGS1KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8632792-B2 Cooling sensation agent composition and sensory stimulation agent composition TAKASAGO INTERNATIONAL CORPORATION (JP) 2014-01-21 US disclosed
EP-1771453-B1 HEPATITIS C INHIBITOR DIPEPTIDE ANALOGS BOEHRINGER INGELHEIM INT (DE) 2012-05-30 EP disclosed
US-20110117147-A1 COOLING SENSATION AGENT COMPOSITION AND SENSORY STIMULATION AGENT COMPOSITION TAKASAGO INTERNATIONAL CORPORATION (JP) 2011-05-19 US disclosed
US-7767818-B2 Hepatitis C inhibitor dipeptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-08-03 US disclosed
WO-2009123355-A2 COOLING SENSATION AGENT COMPOSITION AND SENSORY STIMULATION AGENT COMPOSITION TAKASAGO INTERNATIONAL CORPORATION (JP) 2009-10-08 WO disclosed
US-20090156822-A1 Hepatitis C Inhibitor Dipeptide Analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-18 US disclosed
WO-2006007700-A1 HEPATITIS C INHIBITOR DIPEPTIDE ANALOGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-26 WO 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-20090156822-A1 Hepatitis C Inhibitor Dipeptide Analogs DPP3, CTSC, ANPEP ALDH1A1 1136/4885TSHR 2730/4885LMNA 2965/4885
US-20110117147-A1 COOLING SENSATION AGENT COMPOSITION AND SENSORY STIMULATION AGENT COMPOSITION TRPA1, HRH1, HRH2 ALDH1A1 520/4885TSHR 2479/4885LMNA 1708/4885

“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.