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Sugi Predict / Compounds / SCHEMBL10038440

SCHEMBL10038440

SCHEMBL10038440

Cc1cc(F)ccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 20/20 0.47
▸ CYP3A4 P08684 2/20 0.46
▸ CYP2C9 P11712 2/20 0.46
▸ CYP2C8 P10632 1/20 0.46
▸ CYP2D6 P10635 1/20 0.46
▸ TACR2 P21452 1/20 0.46
▸ TACR3 P29371 1/20 0.46
▸ CYP2C19 P33261 1/20 0.46

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
SCHEMBL704425 0.91 TACR1 (0.43) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL10038441 0.89 TACR1 (0.55) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL13378010 0.84 TACR1 (0.65) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL20420444 0.83 TACR1 (0.41) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL705759 0.81 TACR1 (0.39) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL705761 0.81 TACR1 (0.39) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL705760 0.81 TACR1 (0.39) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL13378018 0.75 TACR1 (0.60) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL707404 0.75 TACR1 (0.60) TACR1CYP3A4CYP2C9CYP2C8CYP2D6
SCHEMBL2799737 0.74 TACR1 (0.55) TACR1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018136554-A1 USE OF NEUROKININ-1 ANTAGONISTS AS ANTITUSSIVES MENLO THERAPEUTICS INC. (US) 2018-07-26 — — WO disclosed
EP-2144503-B9 4-(octahydro-2H-isoindol-2-yl)-1,3-oxazol-4-one as TACHYKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-09-04 — — EP disclosed
EP-2144503-B1 4-(octahydro-2H-isoindol-2-yl)-1,3-oxazol-4-one as TACHYKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-03-27 — — EP disclosed
US-8124633-B2 Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2012-02-28 — — US disclosed
US-8124633-B2 Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2012-02-28 — — US disclosed
US-20100105747-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS VYNE THERAPEUTICS INC. (F/K/A MENLO THERAPEUTICS INC. AND SUCCESSOR-IN-INTEREST TO VYNE PHARMACEUTICALS LTD., F/K/A FOAMIX PHARMACEUTICALS LTD.) 2010-04-29 — — US disclosed
US-20100105747-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS VYNE THERAPEUTICS INC. (F/K/A MENLO THERAPEUTICS INC. AND SUCCESSOR-IN-INTEREST TO VYNE PHARMACEUTICALS LTD., F/K/A FOAMIX PHARMACEUTICALS LTD.) 2010-04-29 — — US disclosed
WO-2008124143-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-10-16 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100105747-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS TACR1, HTR1D, TACR2 TACR1 1/4885CYP3A4 2287/4885CYP2C9 3792/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.