SCHEMBL13439652

SCHEMBL13439652

CC(C)(C)c1ccccc1C(C)(C)C#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.44
TSHR P16473 2/20 0.44
ALDH1A1 P00352 1/20 0.44
CA2 P00918 1/20 0.41
KIF11 P52732 2/20 0.38
HSP90AA1 P07900 1/20 0.36
HSP90AB1 P08238 1/20 0.36
GABRA1 P14867 1/20 0.35
GABRB2 P47870 1/20 0.35
ATM Q13315 1/20 0.33
SGMS2 Q8NHU3 1/20 0.32
KDM4E B2RXH2 1/20 0.31
MAPK1 P28482 1/20 0.31
TRPA1 O75762 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
AR P10275 1/20 0.31
SQOR Q9Y6N5 1/20 0.30
GRIN2D O15399 1/20 0.30
GRIN3B O60391 1/20 0.30
GRIN1 Q05586 1/20 0.30

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
SCHEMBL8763114 0.93 TSHR (0.39) TDP1TSHRALDH1A1CA2KIF11
SCHEMBL3919628 0.82 AR (0.43) TDP1ALDH1A1AR
SCHEMBL3125324 0.79 TSHR (0.43) TDP1TSHRALDH1A1CA2HSP90AA1
SCHEMBL29355273 0.79 ALDH1A1 (0.63) TDP1TSHRALDH1A1CA2KIF11
SCHEMBL580584 0.79 ALDH1A1 (0.63) TDP1TSHRALDH1A1CA2KIF11
SCHEMBL1605524 0.77 KCNN4 (0.41) TDP1TSHRALDH1A1CA2HSP90AA1
SCHEMBL10471530 0.77 TSHR (0.46) TSHRALDH1A1CA2HSP90AA1HSP90AB1
SCHEMBL31009042 0.77 HSP90AA1 (0.34) TDP1TSHRALDH1A1HSP90AA1HSP90AB1
SCHEMBL14849750 0.77 HSP90AA1 (0.34) TDP1TSHRALDH1A1HSP90AA1HSP90AB1
SCHEMBL3161262 0.77 ALDH1A1 (0.58) TDP1TSHRALDH1A1CA2HSP90AA1

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-7674828-B2 Urea antagonists of P2Y1receptor useful in the treatment of thrombotic conditions BRISTOL-MYERS SQUIBB COMPANY (US) 2010-03-09 US disclosed
US-20080280905-A1 UREA ANTAGONISTS OF P2Y1 RECEPTOR USEFUL IN THE TREATMENT OF THROMBOTIC CONDITIONS BRISTOL MYERS SQUIBB COMPANY (US) 2008-11-13 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-20080280905-A1 UREA ANTAGONISTS OF P2Y1 RECEPTOR USEFUL IN THE TREATMENT OF THROMBOTIC CONDITIONS P2RY1, P2RY11, P2RY2 TDP1 905/4885TSHR 1134/4885ALDH1A1 1978/4885

“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.