SCHEMBL4100718

SCHEMBL4100718

OCc1cc(Br)ccc1C(O)c1ccc(F)cc1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.41
HSD17B10 Q99714 1/20 0.41
DPP4 P27487 1/20 0.37
IGF1R P08069 2/20 0.36
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PTGDR2 Q9Y5Y4 1/20 0.35
ADRB2 P07550 3/20 0.33
ALDH1A1 P00352 1/20 0.33
POLB P06746 1/20 0.33
MAPT P10636 1/20 0.33
PLEC Q15149 1/20 0.33
ADRB1 P08588 1/20 0.33
TACR1 P25103 2/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
AOC3 Q16853 1/20 0.32
F2RL1 P55085 1/20 0.32

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
SCHEMBL7598841 0.83 ADRB2 (0.38) ADRB2ADRB1AOC3F2RL1
SCHEMBL17235787 0.80 DPP4 (0.37) MAPK1DPP4IGF1RMEN1KMT2A
SCHEMBL907710 0.78 EPHX2 (0.38) PTGDR2AOC3
SCHEMBL5930989 0.77 SLC6A2 (0.40) MEN1KMT2AADRB2ALDH1A1MAPT
SCHEMBL6580186 0.76 AOC3 (0.36) MAPK1HSD17B10DPP4IGF1RMEN1
SCHEMBL8203438 0.76 SLC6A4 (0.41) MAPK1HSD17B10MEN1KMT2A
SCHEMBL4493580 0.73 DPP4 (0.44) MAPK1DPP4IGF1RMEN1KMT2A
SCHEMBL5518530 0.73 IGF1R (0.46) MAPK1DPP4IGF1RMEN1KMT2A
SCHEMBL6673940 0.73 PTGDR2 (0.40) MEN1KMT2APTGDR2ALDH1A1MAPT
SCHEMBL11867787 0.73 HDAC3 (0.36) DPP4IGF1RKMT2AAOC3

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060116522-A1 Process for the preparation of 5-substituted-1-(4-fluorophenyl)-1,3-dihydroisobenzofurans JUBILANT ORGANOSYS, LTD. (IN) 2006-06-01 US claimed
US-20060009515-A1 Process and intermediates for preparing escitalopram TORCAN CHEMICAL LTD (CA) 2006-01-12 US claimed
EP-1495013-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL Ltd (CA) 2005-01-12 EP claimed
WO-2004020425-A1 IMPROVED PROCESS FOR THE PREPARATION OF 5-SUBSTITUTED-1-(4-­FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURANS JUBILANT ORGANOSYS LTD. (IN) 2004-03-11 WO claimed
WO-2003087081-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL LTD. (CA) 2003-10-23 WO claimed
EP-2017271-A1 Process for the preparation of escitalopram Aurobindo Pharma Limited (IN) 2009-01-21 EP disclosed
US-20090018351-A1 PREPARATION OF ESCITALOPRAM DR. REDDY'S LABORATORIES, INC. (US) 2009-01-15 US disclosed
US-7411077-B2 Process for the preparation of a cyano-isobenzofuran ADORKEN TECHNOLOGY SPA (IT) 2008-08-12 US disclosed
US-20060183925-A1 Process for the preparation of a cyano-isobenzofuran ADORKEM TECHNOLOGY SPA 2006-08-17 US disclosed
US-20060116522-A1 Process for the preparation of 5-substituted-1-(4-fluorophenyl)-1,3-dihydroisobenzofurans JUBILANT ORGANOSYS, LTD. (IN) 2006-06-01 US disclosed
US-20060009515-A1 Process and intermediates for preparing escitalopram TORCAN CHEMICAL LTD (CA) 2006-01-12 US disclosed
US-20060009515-A1 Process and intermediates for preparing escitalopram TORCAN CHEMICAL LTD (CA) 2006-01-12 US disclosed
EP-1495013-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL Ltd (CA) 2005-01-12 EP disclosed
EP-1495013-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL Ltd (CA) 2005-01-12 EP disclosed
WO-2004080988-A1 PROCESS FOR THE PREPARATION OF A CYANO-ISOBENZOFURAN ADORKEM TECHNOLOGY SPA (IT) 2004-09-23 WO disclosed
WO-2004054974-A2 PIPERIDINE DERIVATIVES AS CCR5 ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2004-07-01 WO disclosed
WO-2004020425-A1 IMPROVED PROCESS FOR THE PREPARATION OF 5-SUBSTITUTED-1-(4-­FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURANS JUBILANT ORGANOSYS LTD. (IN) 2004-03-11 WO disclosed
WO-2003087081-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL LTD. (CA) 2003-10-23 WO disclosed
WO-2003087081-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL LTD. (CA) 2003-10-23 WO disclosed
US-4136193-A ANTI-DEPRESSIVE SUBSTITUTED 1-DIMETHYLAMINOPROPYL-1-PHENYL PHTHALANS KEFALAS A/S (DK) 1979-01-23 US 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-20060116522-A1 Process for the preparation of 5-substituted-1-(4-fluorophenyl)-1,3-dihydroisobenzofurans CYP4F2, CYP2F1, CYP4F3 MAPK1 2554/4885HSD17B10 608/4885DPP4 1302/4885
US-20060183925-A1 Process for the preparation of a cyano-isobenzofuran HTR1F, CYP4F12, CYP4F3 MAPK1 3557/4885HSD17B10 1266/4885DPP4 1415/4885
US-20090018351-A1 PREPARATION OF ESCITALOPRAM HTR4, SLC6A4, HTR5A MAPK1 2983/4885HSD17B10 888/4885DPP4 84/4885

“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.