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SCHEMBL705499

SCHEMBL705499

Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 17/20 0.38
▸ PRKG1 Q13976 1/20 0.34
▸ CETP P11597 2/20 0.33
▸ CYP3A4 P08684 1/20 0.32
▸ CYP2C8 P10632 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ CYP2C9 P11712 1/20 0.32
▸ TACR2 P21452 1/20 0.32
▸ TACR3 P29371 1/20 0.32
▸ CYP2C19 P33261 1/20 0.32

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
SCHEMBL704351 0.90 TACR1 (0.42) TACR1PRKG1CYP3A4CYP2C8CYP2D6
SCHEMBL705734 0.85 TACR1 (0.40) TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL707966 0.85 TACR1 (0.40) TACR1CETPCYP3A4CYP2C8CYP2D6
SCHEMBL2895363 0.84 TACR1 (0.46) TACR1PRKG1CETPCYP3A4CYP2C8
SCHEMBL705498 0.82 TACR1 (0.44) TACR1PRKG1CETPCYP3A4CYP2C8
SCHEMBL706946 0.81 TACR1 (0.47) TACR1PRKG1
SCHEMBL706947 0.81 TACR1 (0.47) TACR1PRKG1
SCHEMBL706948 0.81 TACR1 (0.47) TACR1PRKG1
SCHEMBL705962 0.78 TACR1 (0.45) TACR1PRKG1CETPCYP3A4CYP2C8
SCHEMBL705963 0.78 TACR1 (0.45) TACR1PRKG1CETPCYP3A4CYP2C8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8124633-B2 Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2012-02-28 — — US disclosed