SCHEMBL17022091

SCHEMBL17022091

CC#CC(C)(C)COCCCC

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.37
CES1 P23141 1/20 0.36
CYP3A4 P08684 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.31
HPGD P15428 1/20 0.31
ADRB2 P07550 1/20 0.31
ADRB1 P08588 1/20 0.31
ADRB3 P13945 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
SCHEMBL10080319 0.82 TSHR (0.35) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL22746599 0.80
SCHEMBL10080318 0.79 TSHR (0.33) TSHRCES1SMN1; SMN2
SCHEMBL4912093 0.77 TSHR (0.38) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL10066238 0.77 TSHR (0.38) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL4983569 0.72 TSHR (0.46) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL4492563 0.72 TSHR (0.46) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL19845102 0.72 TSHR (0.46) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL9626812 0.70 TSHR (0.39) TSHRCES1CYP3A4SMN1; SMN2HPGD
SCHEMBL16122257 0.70 TSHR (0.39) TSHRCES1CYP3A4SMN1; SMN2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMA (US) 2015-08-20 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-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 TSHR 3893/4885CES1 1002/4885CYP3A4 2203/4885

“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.