SCHEMBL6794324

SCHEMBL6794324

Cc1cc(-c2ccccc2)c2c([n+]1[O-])OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 15/20 0.41
ROCK2 O75116 1/20 0.36
ROCK1 Q13464 1/20 0.36
SIRT2 Q8IXJ6 1/20 0.35
SIRT1 Q96EB6 1/20 0.35
GRIN1 Q05586 2/20 0.35
GRIN2B Q13224 2/20 0.35
ADRB2 P07550 1/20 0.35
FPR1 P21462 1/20 0.35
GPR183 P32249 1/20 0.35
APLNR P35414 1/20 0.35
GLP1R P43220 1/20 0.35
GPBAR1 Q8TDU6 1/20 0.35
GPR35 Q9HC97 1/20 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
SCHEMBL6794659 0.95 ROCK2 (0.41) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL5526089 0.86 TACR1 (0.46) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL6790261 0.81 TACR1 (0.45) TACR1ROCK2ROCK1GRIN1GRIN2B
SCHEMBL6094502 0.80 TACR1 (0.40) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL5534523 0.78 TACR1 (0.39) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL5530949 0.78 TACR1 (0.44) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL6096402 0.77 TACR1 (0.38) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL6092449 0.77 GPBAR1 (0.45) TACR1ROCK2ROCK1SIRT2SIRT1
SCHEMBL5534158 0.77 GPBAR1 (0.49) TACR1ROCK2ROCK1ADRB2FPR1
SCHEMBL6095968 0.77 SIRT2 (0.36) TACR1ROCK2ROCK1SIRT2SIRT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040058914-A1 Combination drugs TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-03-25 US disclosed
US-20040023843-A1 Preventives/remedies for emotional disorders TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-02-05 US disclosed
EP-1352659-A1 COMBINATION DRUGS Takeda Chemical Industries, Ltd. (JP) 2003-10-15 EP disclosed
EP-1323429-A1 PREVENTIVES/REMEDIES FOR EMOTIONAL DISORDERS Takeda Chemical Industries, Ltd. (JP) 2003-07-02 EP disclosed
EP-0733632-B1 Cyclic compounds, their production and use as tachykinin receptor antagonists TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2003-06-04 EP disclosed
US-20020132817-A1 Heterocyclic compounds, their production and use NATSUGARI HIDEAKI (JP) 2002-09-19 US disclosed
EP-1184036-A2 Heterocyclic compounds, their production and use as tachykinin receptor antagonists Takeda Chemical Industries, Ltd. (JP) 2002-03-06 EP disclosed
CN-1291099-A Heterocyclic compounds, their production and use TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2001-04-11 CN disclosed
US-6147071-A TACHYKININ RECEPTOR ANTAGONIST TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2000-11-14 US disclosed
EP-0733632-A1 Cyclic compounds, their production and use as tachykinin receptor antagonists Takeda Chemical Industries, Ltd. (JP) 1996-09-25 EP 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 (3 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-20040023843-A1 Preventives/remedies for emotional disorders MTNR1A, KISS1R, MTNR1B TACR1 12/4885ROCK2 4150/4885ROCK1 2786/4885
US-20020132817-A1 Heterocyclic compounds, their production and use CRH, CRHR1, CRHR2 TACR1 97/4885ROCK2 1761/4885ROCK1 1349/4885
US-20040058914-A1 Combination drugs CHRNA1, CHRNA2, CHRM2 TACR1 39/4885ROCK2 753/4885ROCK1 985/4885

“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.