SCHEMBL1306451

SCHEMBL1306451

[C]#CC(CCC)c1cccc2c1ccc1ccccc12

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HPRT1 P00492 3/20 0.41
SLC6A4 P31645 1/20 0.35
ALDH1A1 P00352 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
CYP2A6 P11509 1/20 0.35
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35
CYP1A2 P05177 2/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
CYP1A1 P04798 1/20 0.33
CYP1B1 Q16678 1/20 0.33
PAX8 Q06710 1/20 0.33
GAA P10253 1/20 0.32
KMT2A Q03164 1/20 0.32

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
SCHEMBL1611569 0.91 ALDH1A1 (0.43) SLC6A4ALDH1A1TSHRCYP1A2CYP2C9
SCHEMBL1610297 0.82 ALDH1A1 (0.41) SLC6A4ALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL1611543 0.81 PPARG (0.33) SLC6A4ALDH1A1GAA
SCHEMBL1612032 0.81 KDM4E (0.40) SLC6A4ALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL22288221 0.78 HPRT1 (0.47) HPRT1SLC6A4ALDH1A1TDP1CYP2A6
SCHEMBL1612396 0.78 ALDH1A1 (0.46) SLC6A4ALDH1A1CYP2A6TSHRCYP1A2
SCHEMBL3032996 0.77 HPRT1 (0.45) HPRT1SLC6A4ALDH1A1TDP1CYP2A6
SCHEMBL6055379 0.77 HPRT1 (0.45) HPRT1SLC6A4ALDH1A1TDP1CYP2A6
SCHEMBL8015935 0.76 HPRT1 (0.44) HPRT1ALDH1A1TDP1CYP2A6TSHR
SCHEMBL3225199 0.75 CYP2C9 (0.43) SLC6A4ALDH1A1CYP1A2CYP2C9CYP2C19

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-8053598-B2 Compounds, their preparation and use HIGH POINT PHARMACEUTICALS, LLC (US) 2011-11-08 US disclosed
EP-1745014-B1 NOVEL COMPOUNDS, THEIR PREPARATION AND USE HIGH POINT PHARMACEUTICALS LLC (US) 2011-07-06 EP disclosed
US-20090012171-A1 Novel Compounds, Their Preparation and Use NOVO NORDISK A/S (CZ) 2009-01-08 US disclosed
EP-1745014-A1 NOVEL COMPOUNDS, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 2007-01-24 EP disclosed
WO-2005105736-A1 NOVEL COMPOUNDS, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 2005-11-10 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 (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-20090012171-A1 Novel Compounds, Their Preparation and Use PPARG, PPARD, PPARA HPRT1 3624/4885SLC6A4 4270/4885ALDH1A1 939/4885

“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.