SCHEMBL4915890

SCHEMBL4915890

CCc1ccc(OC(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1

nearest known ligand 0.74

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 19/20 0.74
CYP2D6 P10635 4/20 0.65
KCNH2 Q12809 1/20 0.62
HTR1A P08908 1/20 0.61
HTR2A P28223 1/20 0.61
HTR2C P28335 1/20 0.61
HRH1 P35367 1/20 0.61
HTR2B P41595 1/20 0.61
SLC6A3 Q01959 1/20 0.61
TMEM97 Q5BJF2 1/20 0.61
SIGMAR1 Q99720 1/20 0.61

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
Hydrochloric Acid SCHEMBL8916024 0.99 TACR1 (0.73) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6700950 0.88 TACR1 (0.77) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6556178 0.88 TACR1 (0.79) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL7898733 0.88 TACR1 (0.79) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL7898738 0.88 TACR1 (0.79) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL4918348 0.87 TACR1 (0.76) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL8539292 0.87 TACR1 (0.77) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6756110 0.87 TACR1 (0.79) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6702021 0.86 TACR1 (0.74) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL4916022 0.86 TACR1 (0.74) TACR1CYP2D6KCNH2HTR1AHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US claimed
JP-2003523941-A 2003-08-12 JP claimed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP claimed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 WO claimed
US-20080132538-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC 2008-06-05 US disclosed
US-20050256162-A1 Fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC 2005-11-17 US disclosed
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US disclosed
US-20030199540-A1 Fluoroalkyoxybenzylamino derivatives of nitrogen containing heterocycles LOWE JOHN ADAMS (US) 2003-10-23 US disclosed
US-20030114439-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2003-06-19 US disclosed
US-20020035147-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2002-03-21 US disclosed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP disclosed
EP-1172106-A2 Use of fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles as substance P receptor antagonists Pfizer Products Inc. (US) 2002-01-16 EP disclosed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 WO disclosed
US-5773450-A ANTIINFLAMMATORY AGENTS, CENTRAL NERVOUS SYSTEM DISORDERS PFIZER INC. (US) 1998-06-30 US disclosed
US-5744480-A ANTIINFLAMMATORY AGENTS, NERVOUS SYSTEM DISORDERS PFIZER INC. (US) 1998-04-28 US disclosed
EP-0589924-B1 FLUOROALKOXYBENZYLAMINO DERIVATIVES OF NITROGEN CONTAINING HETEROCYCLES PFIZER (US) 1996-09-04 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 (6 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-20030199540-A1 Fluoroalkyoxybenzylamino derivatives of nitrogen containing heterocycles FPR1, OPRK1, CNR1 TACR1 517/4885CYP2D6 343/4885KCNH2 317/4885
US-20080132538-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles NMUR2, NMUR1, NMBR TACR1 41/4885CYP2D6 723/4885KCNH2 331/4885
US-20020035147-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles AQP4, NAT1, CNR1 TACR1 212/4885CYP2D6 61/4885KCNH2 627/4885
US-20030114439-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles AQP4, NAT1, CNR1 TACR1 212/4885CYP2D6 61/4885KCNH2 627/4885
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors NOS1, NOS3, NPBWR1 TACR1 190/4885CYP2D6 1379/4885KCNH2 992/4885
US-20050256162-A1 Fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles FPR3, CX3CR1, FPR1 TACR1 564/4885CYP2D6 319/4885KCNH2 353/4885

“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.