SCHEMBL4985877

SCHEMBL4985877

C[C@H](O[C@H]1CC[C@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 20/20 1.00
CYP3A4 P08684 1/20 0.60
CYP2C8 P10632 1/20 0.60
CYP2D6 P10635 1/20 0.60
CYP2C9 P11712 1/20 0.60
TACR2 P21452 1/20 0.60
TACR3 P29371 1/20 0.60
CYP2C19 P33261 1/20 0.60
KCNH2 Q12809 1/20 0.58

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
SCHEMBL4985872 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL12646290 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL12902066 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL4991602 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL3264264 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL14361057 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL3172961 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL3167448 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL3176573 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9
SCHEMBL3167453 1.00 TACR1 (1.00) TACR1CYP3A4CYP2C8CYP2D6CYP2C9

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1937264-B1 COMBINATION THERAPY FOR THE TREATMENT OF URINARY FREQUENCY, URINARY URGENCY AND URINARY INCONTINENCE MERCK SHARP & DOHME (US) 2011-06-08 EP disclosed
US-7893091-B2 Combination therapy for the treatment of urinary frequency, urinary urgency and urinary incontinence MERCK SHARP & DOHME CORP. (US) 2011-02-22 US disclosed
US-7893091-B2 Combination therapy for the treatment of urinary frequency, urinary urgency and urinary incontinence MERCK SHARP & DOHME CORP. (US) 2011-02-22 US disclosed
US-20100113469-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS MERCK & CO., INC. (US) 2010-05-06 US disclosed
US-20100113469-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS MERCK & CO., INC. (US) 2010-05-06 US disclosed
US-7645790-B2 Hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-01-12 US disclosed
US-7645790-B2 Hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-01-12 US disclosed
US-20090270406-A1 Combination Therapy for the Treatment of Urinary Frequency, Urinary Urgency and Urinary Incontinence MERCK SHARP & DOHME CORP. 2009-10-29 US disclosed
US-20090270406-A1 Combination Therapy for the Treatment of Urinary Frequency, Urinary Urgency and Urinary Incontinence MERCK SHARP & DOHME CORP. 2009-10-29 US disclosed
US-20080280966-A1 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.) 2008-11-13 US disclosed
EP-1711465-B1 HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2007-12-26 EP disclosed
WO-2007146224-A2 COMBINATION THERAPY FOR THE TREATMENT OF URINARY FREQUENCY, URINARY URGENCY AND URINARY INCONTINENCE MERCK & CO., INC. (US) 2007-12-21 WO disclosed
US-20070161695-A1 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.) 2007-07-12 US disclosed
US-20070161695-A1 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.) 2007-07-12 US disclosed
US-20070161695-A1 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.) 2007-07-12 US disclosed
US-7217731-B2 Hydroisoindoline tachykinin receptor antagonists MERCK & CO., INC. (US) 2007-05-15 US disclosed
US-7217731-B2 Hydroisoindoline tachykinin receptor antagonists MERCK & CO., INC. (US) 2007-05-15 US disclosed
US-7217731-B2 Hydroisoindoline tachykinin receptor antagonists MERCK & CO., INC. (US) 2007-05-15 US disclosed
WO-2007044296-A2 COMBINATION THERAPY FOR THE TREATMENT OF URINARY FREQUENCY, URINARY URGENCY AND URINARY INCONTINENCE MERCK & CO., INC. (US) 2007-04-19 WO disclosed
US-20050165083-A1 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.) 2005-07-28 US 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 (5 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-20050165083-A1 Hydroisoindoline tachykinin receptor antagonists TACR1, TACR2, NPSR1 TACR1 1/4885CYP3A4 3228/4885CYP2C8 3154/4885
US-20100113469-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS KLK5, ADRB1, ADRB3 TACR1 17/4885CYP3A4 1595/4885CYP2C8 2125/4885
US-20070161695-A1 Hydroisoindoline tachykinin receptor antagonists TACR1, TACR2, NPSR1 TACR1 1/4885CYP3A4 3228/4885CYP2C8 3154/4885
US-20090270406-A1 Combination Therapy for the Treatment of Urinary Frequency, Urinary Urgency and Urinary Incontinence MME, UTS2R, BPHL TACR1 7/4885CYP3A4 2042/4885CYP2C8 1807/4885
US-20080280966-A1 Hydroisoindoline Tachykinin Receptor Antagonists TACR1, TACR2, NPSR1 TACR1 1/4885CYP3A4 2937/4885CYP2C8 2886/4885

“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.