SCHEMBL3101204

SCHEMBL3101204

CC(C)Cc1cc(C(F)(F)F)ccc1CN

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 2/20 0.44
▸ HTR2B P41595 2/20 0.44
▸ HTR2C P28335 1/20 0.44
▸ ATM Q13315 1/20 0.39
▸ IDO1 P14902 2/20 0.39
▸ PDE2A O00408 3/20 0.37
▸ SLC6A4 P31645 3/20 0.36
▸ SLC6A2 P23975 2/20 0.36
▸ SLC6A3 Q01959 1/20 0.36
▸ MPO P05164 1/20 0.36
▸ TPO P07202 1/20 0.36
▸ PNMT P11086 1/20 0.36
▸ SIGMAR1 Q99720 1/20 0.36
▸ LMNA P02545 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ ADRA2C P18825 1/20 0.36
▸ ADRA1A P35348 1/20 0.36
▸ DRD3 P35462 1/20 0.36
▸ OPRK1 P41145 1/20 0.36
▸ TAAR1 Q96RJ0 2/20 0.35

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
SCHEMBL21102201 0.83 HTR2A (0.40) HTR2AHTR2BHTR2CATMIDO1
SCHEMBL23841644 0.80 DAO (0.44) HTR2AHTR2BHTR2CIDO1PDE2A
SCHEMBL12844885 0.79 PDE3B (0.45) HTR2AHTR2BHTR2CIDO1PDE2A
SCHEMBL12304037 0.79 IDO1 (0.53) HTR2AHTR2BHTR2CIDO1PDE2A
SCHEMBL29453102 0.79 IDO1 (0.53) HTR2AHTR2BHTR2CIDO1PDE2A
SCHEMBL5907020 0.79 HTR2A (0.42) HTR2AHTR2BHTR2CATMIDO1
SCHEMBL20651130 0.79 HTR2A (0.42) HTR2AHTR2BHTR2CATMIDO1
SCHEMBL8225527 0.79 IDO1 (0.53) HTR2AHTR2BHTR2CATMIDO1
SCHEMBL17069243 0.77 SLC6A4 (0.52) HTR2AHTR2BHTR2CPDE2ASLC6A4
SCHEMBL18682189 0.77 PDE2A (0.53) HTR2AHTR2BHTR2CPDE2ASLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8815930-B2 Compounds that inhibit TRPV1 and uses thereof ABBVIE INC. (US) 2014-08-26 — — US disclosed
US-20100249203-A1 COMPOUNDS THAT INHIBIT TRPV1 AND USES THEREOF ABBOTT LABORATORIES (US) 2010-09-30 — — US disclosed
US-7767705-B2 1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-methyl-1H-indazol-4-yl)urea; transient receptor potential vanilloid-1 (TRPV1) antagonist; low inhibitory activity against drug metabolism enzyme CYP3A4; antinociceptive, analgesic, antiinflammatory, antischemic agent; neuropatic pain ABBOTT LABORATORIES (US) 2010-08-03 — — US disclosed
EP-2054390-A1 INDAZOLE DERIVATIVES THAT INHIBIT TRPV1 AND USES THEREOF Abbott Laboratories (US) 2009-05-06 — — EP disclosed
US-20080058401-A1 1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-methyl-1H-indazol-4-yl)urea; transient receptor potential vanilloid-1 (TRPV1) antagonist; low inhibitory activity against drug metabolism enzyme CYP3A4; antinociceptive, analgesic, antiinflammatory, antischemic agent; neuropatic pain ABBOTT LABORATORIES (US) 2008-03-06 — — US disclosed
WO-2008024945-A1 INDAZOLE DERIVATIVES THAT INHIBIT TRPV1 AND USES THEREOF ABBOTT LABORATORIES (US) 2008-02-28 — — 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 (2 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-20100249203-A1 COMPOUNDS THAT INHIBIT TRPV1 AND USES THEREOF TRPV1, TRPV3, TRPA1 HTR2A 273/4885HTR2B 131/4885HTR2C 265/4885
US-20080058401-A1 1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-methyl-1H-indazol-4-yl)urea; transient receptor potential vanilloid-1 (TRPV1) antagonist; low inhibitory activity against drug metabolism enzyme CYP3A4; antinociceptive, analgesic, antiinflammatory, antischemic agent; neuropatic pain TRPV1, TRPA1, OPRK1 HTR2A 657/4885HTR2B 281/4885HTR2C 340/4885

“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.

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