SCHEMBL6793724

SCHEMBL6793724

Cc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCO2

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 14/20 0.46
ROCK2 O75116 1/20 0.43
ROCK1 Q13464 1/20 0.43
TNIK Q9UKE5 2/20 0.41
ADRB2 P07550 1/20 0.39
FPR1 P21462 1/20 0.39
GPR183 P32249 1/20 0.39
APLNR P35414 1/20 0.39
GLP1R P43220 1/20 0.39
GPBAR1 Q8TDU6 1/20 0.39
GPR35 Q9HC97 1/20 0.39
PSEN1 P49768 1/20 0.38
PSEN2 P49810 1/20 0.38
APH1B Q8WW43 1/20 0.38
NCSTN Q92542 1/20 0.38
APH1A Q96BI3 1/20 0.38
PSENEN Q9NZ42 1/20 0.38

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
SCHEMBL6794955 0.94 TACR1 (0.49) TACR1ROCK2ROCK1ADRB2FPR1
SCHEMBL6789865 0.85 TACR1 (0.49) TACR1ADRB2FPR1GPR183APLNR
SCHEMBL6793955 0.85 TACR1 (0.49) TACR1ADRB2FPR1GPR183APLNR
SCHEMBL6789875 0.85 TACR1 (0.49) TACR1ADRB2FPR1GPR183APLNR
SCHEMBL6989544 0.83 GPBAR1 (0.50) TACR1ROCK2ROCK1TNIKADRB2
SCHEMBL6802073 0.83 TACR1 (0.47) TACR1PSEN1PSEN2APH1BNCSTN
SCHEMBL6990720 0.83 TACR1 (0.49) TACR1PSEN1PSEN2APH1BNCSTN
SCHEMBL4513882 0.82 ROCK2 (0.44) TACR1ROCK2ROCK1TNIKADRB2
SCHEMBL6800239 0.81 TACR1 (0.48) TACR1PSEN1PSEN2APH1BNCSTN
SCHEMBL5530614 0.81 ADRB2 (0.50) TACR1ROCK2ROCK1TNIKADRB2

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 11 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-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-6489315-B1 NOVEL CYCLIC COMPOUNDS HAVING AN EXCELLENT TACHYKININ RECEPTOR ANTAGONISTIC EFFECT, AND A METHOD FOR PRODUCING THEM, FOR TREATING DISORDERS OF INCONTINENCE, ASTHMA, MIGRAINE, IRRITABLE BOWEL SYNDROME, PAIN, COUGH OR EMESIS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2002-12-03 US 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
EP-1145714-A1 DRUGS Takeda Chemical Industries, Ltd. (JP) 2001-10-17 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.