SCHEMBL4907938

SCHEMBL4907938

COc1cc2c(cc1N(C)[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2

nearest known ligand 0.65

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 19/20 0.65
CYP2D6 P10635 8/20 0.65
KCNH2 Q12809 1/20 0.38
HTR1A P08908 1/20 0.38
HTR2A P28223 1/20 0.38
HTR2C P28335 1/20 0.38
HRH1 P35367 1/20 0.38
HTR2B P41595 1/20 0.38
SLC6A3 Q01959 1/20 0.38
TMEM97 Q5BJF2 1/20 0.38
SIGMAR1 Q99720 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
SCHEMBL6402148 1.00 TACR1 (0.65) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6401334 1.00 TACR1 (0.65) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL4919798 0.91 TACR1 (0.66) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL6400810 0.91 TACR1 (0.66) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL4917686 0.91 TACR1 (0.66) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL6405907 0.91 TACR1 (0.65) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL6406212 0.91 TACR1 (0.65) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL8116125 0.91 TACR1 (0.65) TACR1CYP2D6KCNH2HTR1AHTR2A
Hydrochloric Acid SCHEMBL6406702 0.90 TACR1 (0.53) TACR1CYP2D6KCNH2HTR1AHTR2A
SCHEMBL4915733 0.89 TACR1 (0.52) 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 20 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080132538-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC 2008-06-05 US claimed
US-20050171354-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists PFIZER INC. (US) 2005-08-04 US claimed
US-20030208079-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists PFIZER INC. 2003-11-06 US claimed
US-20030114439-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2003-06-19 US claimed
EP-1032571-B1 PIPERIDINYLAMINOMETHYL TRIFLUOROMETHYL CYCLIC ETHER COMPOUNDS AS SUBSTANCE P ANTAGONISTS PFIZER (US) 2002-06-12 EP claimed
US-20020035147-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2002-03-21 US claimed
EP-1172106-A2 Use of fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles as substance P receptor antagonists Pfizer Products Inc. (US) 2002-01-16 EP claimed
US-20080132538-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC 2008-06-05 US disclosed
EP-1592772-A2 5HT7 ANTAGONISTS AND INVERSE AGONISTS Pfizer Products Incorporated (US) 2005-11-09 EP disclosed
EP-1562908-A1 QUINOLINE DERIVATIVES Pfizer Products Inc. (US) 2005-08-17 EP disclosed
US-20050171354-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists PFIZER INC. (US) 2005-08-04 US disclosed
US-6894062-B1 Quinoline derivatives PFIZER INC. (US) 2005-05-17 US disclosed
US-20040229874-A1 5HT7 Antagonists and inverse agonists PFIZER INC. 2004-11-18 US disclosed
WO-2004067703-A2 5HT7 ANTAGONISTS AND INVERSE AGONISTS PFIZER PRODUCTS INC. (US) 2004-08-12 WO disclosed
WO-2004043929-A1 QUINOLINE DERIVATIVES PFIZER PRODUCTS INC. (US) 2004-05-27 WO disclosed
US-20030208079-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists PFIZER INC. 2003-11-06 US disclosed
US-20030114439-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2003-06-19 US disclosed
EP-1032571-B1 PIPERIDINYLAMINOMETHYL TRIFLUOROMETHYL CYCLIC ETHER COMPOUNDS AS SUBSTANCE P ANTAGONISTS PFIZER (US) 2002-06-12 EP disclosed
US-20020035147-A1 Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles PFIZER INC. 2002-03-21 US 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

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-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-20050171354-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists HRH2, TACR1, HRH4 TACR1 2/4885CYP2D6 507/4885KCNH2 300/4885
US-20030208079-A1 Piperidinylaminomethyl trifluoromethyl cyclic ether compounds as substance P antagonists TACR1, HRH2, GRPR TACR1 1/4885CYP2D6 451/4885KCNH2 337/4885
US-20040229874-A1 5HT7 Antagonists and inverse agonists HTR7, HTR1A, HTR1B TACR1 101/4885CYP2D6 455/4885KCNH2 475/4885

“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.