SCHEMBL6794992

SCHEMBL6794992

CCCCNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 10/20 0.40
LMNA P02545 1/20 0.39
NAPEPLD Q6IQ20 2/20 0.39
ROCK2 O75116 1/20 0.38
ROCK1 Q13464 1/20 0.38
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2C9 P11712 1/20 0.37
HPGD P15428 1/20 0.37
CYP2C19 P33261 1/20 0.37
FAAH O00519 1/20 0.37
CASP6 P55212 1/20 0.37
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
SCHEMBL6797973 0.89 KDM4E (0.41) TACR1ROCK2ROCK1TNIK
SCHEMBL6794230 0.86 ROCK2 (0.43) TACR1ROCK2ROCK1TNIK
SCHEMBL6794591 0.84 GRM2 (0.46) TACR1LMNAROCK2ROCK1TNIK
SCHEMBL6789047 0.84 TACR1 (0.41) TACR1ROCK2ROCK1
SCHEMBL6794467 0.82 TACR1 (0.42) TACR1LMNAROCK2ROCK1HPGD
SCHEMBL6795180 0.82 ROCK2 (0.40) TACR1LMNAROCK2ROCK1HPGD
SCHEMBL6789811 0.82 KDM4E (0.42) ROCK2ROCK1HPGDTNIK
SCHEMBL6794717 0.81 ROCK2 (0.42) TACR1ROCK2ROCK1TNIK
SCHEMBL6795980 0.81 TACR1 (0.41) TACR1ROCK2ROCK1TNIK
SCHEMBL4513882 0.81 ROCK2 (0.44) TACR1ROCK2ROCK1TNIK

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 15 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
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-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
EP-1061926-A2 HETEROCYCLIC COMPOUNDS, THEIR PRODUCTION AND USE AS TACHYKININ RECEPTOR ANTAGONISTS Takeda Chemical Industries, Ltd. (JP) 2000-12-27 EP disclosed
US-6147071-A TACHYKININ RECEPTOR ANTAGONIST TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2000-11-14 US disclosed
WO-1999047132-A2 HETEROCYCLIC COMPOUNDS, THEIR PRODUCTION AND USE AS TACHYKININ RECEPTOR ANTAGONISTS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1999-09-23 WO 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 12/4885LMNA 3682/4885NAPEPLD 3001/4885
US-20020132817-A1 Heterocyclic compounds, their production and use CRH, CRHR1, CRHR2 TACR1 97/4885LMNA 1395/4885NAPEPLD 2759/4885
US-20040058914-A1 Combination drugs CHRNA1, CHRNA2, CHRM2 TACR1 39/4885LMNA 2771/4885NAPEPLD 2766/4885

“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.