SCHEMBL9029441

SCHEMBL9029441

CC(=O)NCC#CCn1ccnc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 4/20 0.54
KDM4E B2RXH2 2/20 0.51
ALDH1A1 P00352 2/20 0.51

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
SCHEMBL15278202 0.79 ALDH1A1 (0.50) TBXAS1ALDH1A1
SCHEMBL9029370 0.76 TBXAS1 (0.54) TBXAS1KDM4EALDH1A1
SCHEMBL9029379 0.76 TBXAS1 (0.61) TBXAS1KDM4EALDH1A1
SCHEMBL9030109 0.76 CHRM1 (0.51) TBXAS1KDM4EALDH1A1
SCHEMBL10852854 0.76 SMN1; SMN2 (0.58) KDM4EALDH1A1
SCHEMBL4399230 0.76 ALDH1A1 (0.54) TBXAS1ALDH1A1
SCHEMBL49130 0.73 L3MBTL1 (0.66) ALDH1A1
SCHEMBL11358034 0.73 TBXAS1 (0.64) TBXAS1KDM4EALDH1A1
SCHEMBL17482346 0.72 L3MBTL1 (0.60) TBXAS1ALDH1A1
SCHEMBL11287668 0.72 TBXAS1 (0.71) TBXAS1KDM4EALDH1A1

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
EP-0426714-B1 ACETYLENIC IMIDAZOLES HAVING CENTRAL NERVOUS SYSTEM ACTIVITY UPJOHN CO (US) 1996-04-03 EP claimed
EP-0426714-B1 ACETYLENIC IMIDAZOLES HAVING CENTRAL NERVOUS SYSTEM ACTIVITY UPJOHN CO (US) 1996-04-03 EP disclosed
US-5100909-A Cholinergic antagonists, analgesics, treatment of Alzheimer*s disease THE UPJOHN COMPANY (US) 1992-03-31 US disclosed
EP-0426714-A1 ACETYLENIC IMIDAZOLES HAVING CENTRAL NERVOUS SYSTEM ACTIVITY. UPJOHN CO (US) 1991-05-15 EP disclosed
WO-1990001026-A1 ACETYLENIC IMIDAZOLES HAVING CENTRAL NERVOUS SYSTEM ACTIVITY THE UPJOHN COMPANY (US) 1990-02-08 WO disclosed