SCHEMBL5847472

SCHEMBL5847472

CC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.49
HTR2C P28335 1/20 0.49
HTR2B P41595 1/20 0.49
EPHX2 P34913 1/20 0.39
USP30 Q70CQ3 1/20 0.35
GPR119 Q8TDV5 7/20 0.35
S1PR1 P21453 1/20 0.35
S1PR3 Q99500 1/20 0.35
LIPE Q05469 2/20 0.35
DPP4 P27487 1/20 0.33
TACR1 P25103 1/20 0.33
NEK2 P51955 1/20 0.33
RIPK1 Q13546 1/20 0.33
PRMT5 O14744 1/20 0.33
WDR77 Q9BQA1 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
SCHEMBL5848817 0.95 HTR2A (0.56) HTR2AHTR2CHTR2BEPHX2USP30
SCHEMBL5847802 0.95 HTR2A (0.53) HTR2AHTR2CHTR2BEPHX2USP30
SCHEMBL5847795 0.92 HTR2A (0.59) HTR2AHTR2CHTR2BEPHX2GPR119
SCHEMBL5416030 0.90 HTR2A (0.52) HTR2AHTR2CHTR2BS1PR1S1PR3
SCHEMBL5847300 0.90 HTR2A (0.49) HTR2AHTR2CHTR2BEPHX2USP30
SCHEMBL5416044 0.88 HTR2A (0.66) HTR2AHTR2CHTR2BEPHX2GPR119
SCHEMBL5848217 0.88 HTR2A (0.66) HTR2AHTR2CHTR2BEPHX2GPR119
SCHEMBL5847101 0.87 HTR2A (0.44) HTR2AHTR2CHTR2BEPHX2USP30
SCHEMBL5847212 0.87 HTR2A (0.63) HTR2AHTR2CHTR2BEPHX2GPR119
SCHEMBL5635460 0.86 HTR2A (0.42) HTR2AHTR2CHTR2BEPHX2USP30

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7081455-B2 Substituted heterocycle fused gamma-carbolines BRISTOL-MYERS SQUIBB COMPANY (US) 2006-07-25 US claimed
US-7081455-B2 Substituted heterocycle fused gamma-carbolines BRISTOL-MYERS SQUIBB COMPANY (US) 2006-07-25 US disclosed