SCHEMBL6553523

SCHEMBL6553523

O=[N+]([O-])c1cc(OCC2CCNCC2)cc(C(F)(F)F)c1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDM1A O60341 1/20 0.42
MAOB P27338 1/20 0.42
SLC6A2 P23975 3/20 0.41
SLC6A4 P31645 3/20 0.41
HTR3A P46098 2/20 0.41
KCNH2 Q12809 2/20 0.41
TACR1 P25103 4/20 0.40
SIGMAR1 Q99720 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
SLC6A3 Q01959 2/20 0.39
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
SMN1; SMN2 Q16637 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
SCHEMBL28757221 0.93 SLC6A2 (0.43) KDM1AMAOBSLC6A2SLC6A4TACR1
SCHEMBL28735386 0.88 BRAF (0.40) SIGMAR1TDP1CHRNB4CHRNA3
SCHEMBL29658318 0.88 BRAF (0.40) SIGMAR1TDP1CHRNB4CHRNA3
SCHEMBL28735299 0.83 CHRNB4 (0.47) MAOBSIGMAR1CHRNB4CHRNA3
SCHEMBL4969248 0.81 LTA4H (0.51) CHRNB4CHRNA3
SCHEMBL3151853 0.81 LTA4H (0.51) CHRNB4CHRNA3
SCHEMBL445751 0.81 LTA4H (0.51) CHRNB4CHRNA3
SCHEMBL28735411 0.81 CHRNB4 (0.43) SIGMAR1CHRNB4CHRNA3
SCHEMBL27613786 0.79 CHRNB4 (0.38) TACR1CHRNB4CHRNA3
SCHEMBL428011 0.78 TDP1 (0.48) KDM1AMAOBSLC6A2SLC6A4HTR3A

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
EP-0883405-B1 AMIDINO PROTEASE INHIBITORS DIMENSIONAL PHARM INC (US) 2004-02-25 EP disclosed
EP-0859607-B1 GUANIDINO PROTEASE INHIBITORS DIMENSIONAL PHARM INC (US) 2002-12-18 EP disclosed
US-6414020-B2 ANTIPROTEOLYTIC AMIDINO OR DERIVATIVE USEFUL FOR TREATING PENCREATITIS, THROMBOSIS, ISCHEMIA, STROKE, RESTENOSIS, EMPHYSEMA OR INFLAMMATION 3- DIMENSIONAL PHARMACEUTICALS, INC. 2002-07-02 US disclosed
US-20010025041-A1 Amidino protease inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-09-27 US disclosed
US-6281206-B1 AMIDINO AND BENZAMIDINO COMPOUNDS 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-08-28 US disclosed
US-6225302-B1 Amidino protease inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-05-01 US disclosed
US-6133315-A ADMINISTERING TO TREAT PANCREATITIS, THROMBOSIS, ISCHEMIA, STROKE, RESTENOSIS, EMPHYSEMA OR INFLAMMATION IN A MAMMAL; COMPOUNDS SUCH AS 2-CHLOROBENZENESULFONIC ACID 3-(3-AMIDINOPROPOXY)-5-METHYLPHENYL ESTER HYDROCHLORIDE 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2000-10-17 US disclosed
US-6034127-A CARDIOVASCULAR DISORDERS; RESPIRATORY SYSTEM DISORDERS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2000-03-07 US disclosed
EP-0859607-A4 GUANIDINO PROTEASE INHIBITORS DIMENSIONAL PHARM INC (US) 1999-05-06 EP disclosed
EP-0883405-A4 AMIDINO PROTEASE INHIBITORS DIMENSIONAL PHARM INC (US) 1999-04-28 EP disclosed
EP-0883405-A1 AMIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1998-12-16 EP disclosed
EP-0859607-A1 GUANIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1998-08-26 EP disclosed
US-5792769-A POTENT ANTICOAGULANT, ANTIINFLAMMATORY AGENT; TREATMENT/PROPHYLAXIS OF RESPIRATORY SYSTEM DISORDERS, VASCULAR SYSTEM DISORDERS, ANTITUMOR AGENTS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1998-08-11 US disclosed
WO-1997024135-A1 AMIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1997-07-10 WO disclosed
WO-1997011693-A1 GUANIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1997-04-03 WO 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 (1 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-20010025041-A1 Amidino protease inhibitors CTRL, PEPD, PRSS3 KDM1A 1695/4885MAOB 1421/4885SLC6A2 4823/4885

“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.