SCHEMBL4183552

SCHEMBL4183552

COc1c(Br)cnn(CC(F)(F)F)c1=O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.39
NPC1 O15118 5/20 0.39
MAPT P10636 5/20 0.39
RAB9A P51151 5/20 0.39
SMN1; SMN2 Q16637 5/20 0.39
MITF O75030 2/20 0.39
S1PR4 O95977 3/20 0.39
S1PR1 P21453 3/20 0.39
PTGS2 P35354 1/20 0.38
NPBWR1 P48145 10/20 0.37
HTT P42858 5/20 0.35
LMNA P02545 4/20 0.35
NPSR1 Q6W5P4 3/20 0.35
XBP1 P17861 2/20 0.35
GAA P10253 1/20 0.35
PAX8 Q06710 1/20 0.35
MCHR1 Q99705 1/20 0.34
HPGD P15428 2/20 0.34
PPARG P37231 1/20 0.34
OPRD1 P41143 1/20 0.34

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
SCHEMBL4176355 0.84 ALDH1A1 (0.37) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL4176358 0.82 ALDH1A1 (0.36) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL4188704 0.80 ALDH1A1 (0.40) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL4183392 0.80 NPC1 (0.54) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL25753129 0.75 HTR2A (0.36) ALDH1A1NPC1RAB9ASMN1; SMN2NPBWR1
SCHEMBL14844575 0.74 NPBWR1 (0.43) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL4183499 0.74 NPC1 (0.36) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL30508647 0.73 CYP17A1 (0.40) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL27199398 0.73 PTGS2 (0.34) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL4183504 0.73 ALDH1A1 (0.38) ALDH1A1NPC1MAPTRAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090042888-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A 2009-02-12 US disclosed
US-7115591-B2 Pyridazinone compounds as cyclooxygenase [COX] 2 inhibitorsfor gastrointestinal disorders ABBOTT LABORATORIES (US) 2006-10-03 US disclosed
US-7001895-B2 Prostaglandin endoperoxide H synthase biosynthesis inhibitors ABBOTT LABORATORIES (US) 2006-02-21 US disclosed
US-20040158064-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A (US) 2004-08-12 US disclosed
US-20030225276-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A (US) 2003-12-04 US disclosed
US-20020028938-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A (US) 2002-03-07 US disclosed
US-20020013318-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A (US) 2002-01-31 US disclosed
US-6307047-B1 PYRIDAZINONE COMPOUNDS; INHIBITORS OF CYCLOOXYGENASE-2 (COX-2); SELECTIVITY OF THESE COMPOUNDS FOR COX-2 MINIMIZES THE UNWANTED GI AND RENAL SIDE-EFFECTS SEEN WITH CURRENTLY MARKETED NON-STEROIDAL ANTI-INFLAMMATORY DRUGS ABBOTT LABORATORIES 2001-10-23 US disclosed
EP-1124804-A1 PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE BIOSYNTHESIS INHIBITORS ABBOTT LABORATORIES (US) 2001-08-22 EP disclosed
EP-1007515-A1 ARYLPYRIDAZINONES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE BIOSYNTHESIS INHIBITORS Abbott Laboratories (US) 2000-06-14 EP disclosed
WO-2000024719-A1 PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE BIOSYNTHESIS INHIBITORS ABBOTT LABORATORIES (US) 2000-05-04 WO disclosed
WO-1999010331-A1 ARYLPYRIDAZINONES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE BIOSYNTHESIS INHIBITORS ABBOTT LABORATORIES (US) 1999-03-04 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 (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-20040158064-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGS1, PTGIS, PTGS2 ALDH1A1 277/4885NPC1 4331/4885MAPT 4845/4885
US-20020028938-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGS1, PTGIS, PTGS2 ALDH1A1 286/4885NPC1 4230/4885MAPT 4849/4885
US-20090042888-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGIS, PTGS1, PTGS2 ALDH1A1 276/4885NPC1 4280/4885MAPT 4825/4885
US-20030225276-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGS1, PTGIS, PTGS2 ALDH1A1 286/4885NPC1 4230/4885MAPT 4849/4885
US-20020013318-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGS1, PTGIS, PTGS2 ALDH1A1 286/4885NPC1 4230/4885MAPT 4849/4885

“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.