SCHEMBL11285374

SCHEMBL11285374

BrCCCc1ccc(C2CCCC2)cc1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SPHK1 Q9NYA1 12/20 0.46
SPHK2 Q9NRA0 7/20 0.40
SIGMAR1 Q99720 2/20 0.40
FFAR4 Q5NUL3 1/20 0.40
MEN1 O00255 1/20 0.39
TP53 P04637 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
TSHR P16473 1/20 0.39
CYP2C19 P33261 1/20 0.39
KMT2A Q03164 1/20 0.39
PTGES2 Q9H7Z7 1/20 0.39

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
SCHEMBL11282060 0.98 SPHK1 (0.45) SPHK1SPHK2SIGMAR1FFAR4
SCHEMBL7394128 0.86 TDP1 (0.41) SPHK1KMT2APTGES2
SCHEMBL7652663 0.81 SPHK1 (0.46) SPHK1SPHK2SIGMAR1FFAR4MEN1
SCHEMBL11275021 0.79 SPHK1 (0.45) SPHK1SPHK2FFAR4
SCHEMBL7650177 0.79 SPHK1 (0.45) SPHK1SPHK2SIGMAR1FFAR4
SCHEMBL11165604 0.79 SPHK1 (0.61) SPHK1SPHK2
SCHEMBL7654715 0.79 SPHK1 (0.49) SPHK1SPHK2SIGMAR1FFAR4MEN1
SCHEMBL21152607 0.79 SPHK1 (0.45) SPHK1SPHK2SIGMAR1FFAR4
SCHEMBL20793673 0.79 SPHK1 (0.45) SPHK1SPHK2SIGMAR1FFAR4
SCHEMBL11336354 0.79 SPHK1 (0.71) SPHK1SPHK2TP53CYP3A4

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-4328380-A Substituted phenylpropyl halides BASF AKTIENGESELLSCHAFT (DE) 1982-05-04 US disclosed
EP-0009077-B1 SUBSTITUTED PHENYLPROPYL HALIDES, THEIR PREPARATION AND USE BASF Aktiengesellschaft (DE) 1981-09-30 EP disclosed
US-4250123-A CHEMICAL INTERMEDIATES FOR FUNGICIDES BASF AKTIENGESELLSCHAFT (DE) 1981-02-10 US disclosed
EP-0009077-A1 Substituted phenylpropyl halides, their preparation and use BASF Aktiengesellschaft (DE) 1980-04-02 EP disclosed