SCHEMBL4596105

SCHEMBL4596105

CC(C)CC#Cc1ccc(C(F)(F)F)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.42
▸ KIF11 P52732 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ NR1H2 P55055 1/20 0.37
▸ PTGES O14684 2/20 0.36
▸ SLC6A4 P31645 2/20 0.36
▸ SLC6A2 P23975 1/20 0.36
▸ ACACB O00763 1/20 0.35
▸ HRH3 Q9Y5N1 1/20 0.35
▸ PDE2A O00408 1/20 0.35
▸ CA1 P00915 1/20 0.35
▸ CA2 P00918 1/20 0.35
▸ PSEN1 P49768 1/20 0.34
▸ PSEN2 P49810 1/20 0.34
▸ APH1B Q8WW43 1/20 0.34
▸ NCSTN Q92542 1/20 0.34
▸ APH1A Q96BI3 1/20 0.34
▸ PSENEN Q9NZ42 1/20 0.34
▸ PTGDR2 Q9Y5Y4 1/20 0.33
▸ TAAR1 Q96RJ0 1/20 0.33

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
SCHEMBL12243891 0.79 HTR2A (0.46) HTR2A
SCHEMBL3943848 0.79 KIF11 (0.44) KIF11ALDH1A1SLC6A4HRH3PTGDR2
SCHEMBL4020265 0.76 GABRP (0.44) KIF11SLC6A4HRH3TAAR1
SCHEMBL28539217 0.76 CYP2A6 (0.46) KIF11ALDH1A1SLC6A4SLC6A2HRH3
SCHEMBL14998069 0.75 KIF11 (0.56) KIF11ALDH1A1TAAR1
SCHEMBL16747679 0.75 KIF11 (0.56) KIF11ALDH1A1TAAR1
SCHEMBL7039272 0.75 CYP2C19 (0.54) KIF11TAAR1
SCHEMBL12197996 0.75 HTR2A (0.46) HTR2A
SCHEMBL12243893 0.75 LMNA (0.46) HTR2AALDH1A1SLC6A2ACACB
SCHEMBL10131279 0.75 KIF11 (0.44) KIF11ALDH1A1PTGESACACBPDE2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080300261-A1 Arylacetic Acids and Related Compounds for Treatment of Alzheimer's Disease MERCK SHARP & DOHME LTD. (GB) 2008-12-04 — — US disclosed
EP-1773315-B1 ARYLACETIC ACIDS AND RELATED COMPOUNDS FOR TREATMENT OF ALZHEIMER'S DISEASE MERCK SHARP & DOHME (GB) 2008-01-16 — — EP disclosed
EP-1773315-A1 ARYLACETIC ACIDS AND RELATED COMPOUNDS FOR TREATMENT OF ALZHEIMER'S DISEASE Merck Sharp & Dohme Limited (GB) 2007-04-18 — — EP disclosed
WO-2006008558-A1 ARYLACETIC ACIDS AND RELATED COMPOUNDS FOR TREATMENT OF ALZHEIMER’S DISEASE MERCK SHARP & DOHME LIMITED (GB) 2006-01-26 — — 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-20080300261-A1 Arylacetic Acids and Related Compounds for Treatment of Alzheimer's Disease PSEN2, PSEN1, NAT1 HTR2A 123/4885KIF11 4058/4885ALDH1A1 126/4885

“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.

Send feedback