SCHEMBL5534158

SCHEMBL5534158

O=C1c2c(-c3ccccc3)ccnc2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 6/20 0.49
ADRB2 P07550 1/20 0.49
FPR1 P21462 1/20 0.49
GPR183 P32249 1/20 0.49
APLNR P35414 1/20 0.49
GLP1R P43220 1/20 0.49
GPR35 Q9HC97 1/20 0.49
TACR1 P25103 12/20 0.46
ROCK2 O75116 1/20 0.42
ROCK1 Q13464 1/20 0.42
TNIK Q9UKE5 1/20 0.37

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
SCHEMBL6989544 0.94 GPBAR1 (0.50) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL5527548 0.91 ADRB2 (0.46) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL6093417 0.91 TACR1 (0.45) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL6093341 0.89 GPBAR1 (0.61) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL5531984 0.88 ADRB2 (0.49) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL6093277 0.88 GPBAR1 (0.49) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL5532435 0.86 GPBAR1 (0.47) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL5530949 0.85 TACR1 (0.44) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL6790261 0.85 TACR1 (0.45) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL6788440 0.85 TACR1 (0.51) GPBAR1ADRB2FPR1GPR183APLNR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6147071-A TACHYKININ RECEPTOR ANTAGONIST TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2000-11-14 US claimed
EP-2322222-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME Takeda Pharmaceutical Company Limited (JP) 2011-05-18 EP disclosed
WO-2010016552-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME 武田薬品工業株式会社 (JP) 2010-02-11 WO disclosed
EP-1489083-B1 FUSED BICYCLIC PYRIDINE DERIVATIVE AS TACHYKININ RECEPTOR ANTAGONIST KYORIN SEIYAKU KK (JP) 2007-06-06 EP disclosed
EP-1489083-B1 FUSED BICYCLIC PYRIDINE DERIVATIVE AS TACHYKININ RECEPTOR ANTAGONIST KYORIN SEIYAKU KK (JP) 2007-06-06 EP disclosed
US-7030107-B2 nitrogen compounds such as 5-[3,5-bis(trifluoromethyl)benzyl]-6-oxo-7-phenyl-9-[4-(pyrrolidine-1-yl)piperidine-1-yl]-2,3,4,5-tetrahydro-6H-pyrido[2,3-b][1,5]oxazocine, used as neurokinin inhibitors for prophylaxis of urogenital disorders; side effect reduction KYORIN PHARMACEUTICAL.CO., LTD. (JP) 2006-04-18 US disclosed
US-7026309-B2 Fused bicyclic pyridine derivative as tachykinin receptor antagonist KYORIN PHARMACEUTICAL CO., LTD. (JP) 2006-04-11 US disclosed
US-20050107375-A1 Fused bicyclic pyridine derivatives as tachykinin receptor antagonists KYORIN PHARMACEUTICAL CO., LTD. (JP) 2005-05-19 US disclosed
US-20050101591-A1 Fused bicyclic pyridine derivative as tachykinin receptor antagonist KYORIN PHARMACEUTICAL CO., LTD. (JP) 2005-05-12 US disclosed
EP-1489083-A1 FUSED BICYCLIC PYRIDINE DERIVATIVE AS TACHYKININ RECEPTOR ANTAGONIST Kyorin Pharmaceutical Co., Ltd. (JP) 2004-12-22 EP disclosed
EP-1457493-A1 FUSED BICYCLIC PYRIDINE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS Kyorin Pharmaceutical Co., Ltd. (JP) 2004-09-15 EP disclosed
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
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
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 (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-20040023843-A1 Preventives/remedies for emotional disorders MTNR1A, KISS1R, MTNR1B GPBAR1 261/4885ADRB2 118/4885FPR1 834/4885
US-20050107375-A1 Fused bicyclic pyridine derivatives as tachykinin receptor antagonists BDKRB1, BDKRB2, TACR1 GPBAR1 373/4885ADRB2 247/4885FPR1 250/4885
US-20020132817-A1 Heterocyclic compounds, their production and use CRH, CRHR1, CRHR2 GPBAR1 264/4885ADRB2 70/4885FPR1 511/4885
US-20040058914-A1 Combination drugs CHRNA1, CHRNA2, CHRM2 GPBAR1 146/4885ADRB2 12/4885FPR1 689/4885
US-20050101591-A1 Fused bicyclic pyridine derivative as tachykinin receptor antagonist BDKRB1, BDKRB2, NPY1R GPBAR1 179/4885ADRB2 150/4885FPR1 82/4885

“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.