SCHEMBL9733996

SCHEMBL9733996

CC(C)(C)OC(=O)CCC(C/C=C/c1cccnc1)CCCCO

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 3/20 0.48
CHRNB2 P17787 2/20 0.41
CHRNA4 P43681 2/20 0.41
RAB9A P51151 2/20 0.40
KDM4E B2RXH2 1/20 0.36
NPC1 O15118 1/20 0.36
JUN P05412 1/20 0.36
MAPT P10636 1/20 0.36
NFKB1 P19838 1/20 0.36
MAPK1 P28482 1/20 0.36
GPR55 Q9Y2T6 1/20 0.36
CHRNB4 P30926 1/20 0.36
CHRNA3 P32297 1/20 0.36
CHRNA7 P36544 1/20 0.36
MEN1 O00255 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
ALOX15 P16050 1/20 0.36
CYP2C19 P33261 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL9734003 1.00 TBXAS1 (0.48) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9732792 0.91 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9733052 0.91 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9709487 0.77 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9709484 0.77 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9843049 0.76 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9843054 0.76 TBXAS1 (0.47) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9869505 0.74 TBXAS1 (0.44) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9732636 0.72 TBXAS1 (0.56) TBXAS1CHRNB2CHRNA4RAB9AKDM4E
SCHEMBL9732639 0.72 TBXAS1 (0.56) TBXAS1CHRNB2CHRNA4RAB9AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5153214-A Treating cardiovascular disorders CIBA-GEIGY CORPORATION (US) 1992-10-06 US disclosed
US-5025025-A Cardiovascular disorders CIBA-GEIGY CORPORATION (US) 1991-06-18 US disclosed
EP-0405391-A1 Certain (arylsulfonamido- and pyridyl- or imidazolyl-)-substituted carboxylic acids and derivatives thereof CIBA-GEIGY AG (CH) 1991-01-02 EP disclosed