SCHEMBL17710656

SCHEMBL17710656

CC(C)CC(C#N)CCOCc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CTSS P25774 9/20 0.43
CTSL P07711 8/20 0.43
CTSK P43235 6/20 0.43
TSHR P16473 1/20 0.41
CTSB P07858 3/20 0.40
NAAA Q02083 1/20 0.38
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA7 P43166 1/20 0.37
CA9 Q16790 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL17710654 1.00 CTSS (0.43) CTSSCTSLCTSKTSHRCTSB
SCHEMBL28855532 0.83 TSHR (0.42) CTSSCTSLCTSKTSHRCTSB
SCHEMBL14139311 0.81 TSHR (0.47) CTSSCTSLCTSKTSHRCTSB
SCHEMBL30868576 0.81 TSHR (0.47) CTSSCTSLCTSKTSHRCTSB
SCHEMBL14763820 0.78 TSHR (0.56) TSHRCTSBNAAACA1CA2
SCHEMBL155702 0.78 TSHR (0.56) TSHRCTSBNAAACA1CA2
SCHEMBL17710649 0.76 CA1 (0.47) TSHRCA1CA2CA7CA9
SCHEMBL17710648 0.76 CA1 (0.47) TSHRCA1CA2CA7CA9
SCHEMBL10657232 0.74 TSHR (0.47) CTSLCTSKTSHRCTSBNAAA
SCHEMBL31567153 0.74 TSHR (0.42) CTSSCTSLCTSKTSHRCTSB

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-9422230-B2 Process for the preparation of an anticonvulsant agent pregabalin hydrochloride COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2016-08-23 US disclosed
US-20160122289-A1 PROCESS FOR THE PREPARATION OF AN ANTICONVULSANT AGENT PREGABALIN HYDROCHLORIDE COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2016-05-05 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-20160122289-A1 PROCESS FOR THE PREPARATION OF AN ANTICONVULSANT AGENT PREGABALIN HYDROCHLORIDE GABRE, GABRG1, GABRB2 CTSS 3764/4885CTSL 3484/4885CTSK 4050/4885

“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.