SCHEMBL17170689

SCHEMBL17170689

CC(C)C(=O)c1cn(CC#N)c2ccccc12

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.67
▸ ALDH1A1 P00352 6/20 0.67
▸ LMNA P02545 1/20 0.66
▸ HTT P42858 1/20 0.66
▸ HTR3A P46098 2/20 0.54
▸ CNR2 P34972 1/20 0.53
▸ SMN1; SMN2 Q16637 2/20 0.51
▸ L3MBTL1 Q9Y468 1/20 0.51
▸ RAB9A P51151 2/20 0.50
▸ GALR3 O60755 1/20 0.50
▸ KAT2B Q92831 1/20 0.48
▸ KMT2A Q03164 2/20 0.45
▸ MEN1 O00255 1/20 0.45
▸ POLB P06746 1/20 0.45
▸ NR4A2 P43354 1/20 0.45
▸ NPC1 O15118 1/20 0.44
▸ NOD2 Q9HC29 1/20 0.44
▸ CREBBP Q92793 1/20 0.44

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
SCHEMBL17176648 0.84 RAB9A (0.64) ALDH1A1LMNAHTTHTR3ACNR2
SCHEMBL17321387 0.82 ALDH1A1 (0.74) TSHRALDH1A1LMNAHTTCNR2
SCHEMBL17885845 0.81 ALDH1A1 (0.72) TSHRALDH1A1LMNAHTTSMN1; SMN2
SCHEMBL17170645 0.80 ALDH1A1 (0.70) TSHRALDH1A1LMNAHTTHTR3A
SCHEMBL17885854 0.80 ALDH1A1 (0.70) TSHRALDH1A1LMNAHTTCNR2
SCHEMBL19969977 0.79 ALDH1A1 (0.68) TSHRALDH1A1LMNAHTTCNR2
SCHEMBL17321416 0.79 ALDH1A1 (0.68) TSHRALDH1A1LMNAHTTHTR3A
SCHEMBL5851294 0.79 HTT (0.75) TSHRALDH1A1LMNAHTTCNR2
SCHEMBL17885856 0.79 ALDH1A1 (0.68) TSHRALDH1A1LMNAHTTCNR2
SCHEMBL17170588 0.79 ALDH1A1 (0.68) TSHRALDH1A1LMNAHTTHTR3A

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-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS TAKEDA CALIFORNIA, INC. 2018-03-15 — — US disclosed
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS TAKEDA CALIFORNIA, INC. 2018-03-15 — — US disclosed
US-9695195-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-07-04 — — US disclosed
US-9695195-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-07-04 — — US disclosed
US-20160185801-A1 5-HT3 RECEPTOR ANTAGONISTS TAKEDA PHARMACEUTICAL (JP) 2016-06-30 — — US disclosed
US-9303045-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-04-05 — — US disclosed
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-10-15 — — 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 (3 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-20160185801-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B TSHR 313/4885ALDH1A1 1649/4885LMNA 3559/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B TSHR 313/4885ALDH1A1 1649/4885LMNA 3559/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A TSHR 289/4885ALDH1A1 1516/4885LMNA 3514/4885

“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.

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