SCHEMBL4840874

SCHEMBL4840874

O=C(c1ccc(F)cc1)c1ccc(Br)cc1CO

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 3/20 0.47
HSD17B10 Q99714 1/20 0.47
MAPT P10636 4/20 0.41
PTGDR2 Q9Y5Y4 1/20 0.41
POLB P06746 1/20 0.41
DGAT1 O75907 1/20 0.40
PTPN1 P18031 1/20 0.40
AKR1C3 P42330 1/20 0.39
LTA4H P09960 1/20 0.39
KMT2A Q03164 3/20 0.38
HPGD P15428 1/20 0.38
MEN1 O00255 2/20 0.38
ATM Q13315 1/20 0.38
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
NPC1 O15118 1/20 0.38
HTT P42858 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
SCHEMBL7376181 0.84 MAPT (0.45) MAPK1MAPTPTGDR2KMT2AMEN1
SCHEMBL4214280 0.80 DGAT1 (0.58) MAPK1MAPTPOLBDGAT1AKR1C3
SCHEMBL2989871 0.79 HPGD (0.47) MAPTPOLBDGAT1AKR1C3LTA4H
SCHEMBL12629468 0.78 LTA4H (0.36) MAPTPTPN1LTA4HKMT2AMEN1
SCHEMBL907865 0.78 MAPK14 (0.46) HPGDALDH1A1HTT
SCHEMBL5235158 0.78 AKR1C3 (0.57) MAPK1HSD17B10MAPTPTGDR2POLB
SCHEMBL5235450 0.78 AKR1C3 (0.57) MAPK1HSD17B10MAPTPTGDR2POLB
Bromide SCHEMBL3619165 0.77 MAPK14 (0.45) KMT2AHPGDMEN1ALDH1A1HTT
SCHEMBL30494732 0.76 CYP1A2 (0.67) MAPTPOLBKMT2AHPGDMEN1
SCHEMBL17193968 0.76 CYP1A2 (0.67) MAPTPOLBKMT2AHPGDMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-2003087081-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL LTD. (CA) 2003-10-23 WO claimed
WO-2008157271-A1 DEUTERIUM-ENRICHED ESCITALOPRAM PROTIA LLC (US) 2008-12-24 WO disclosed
US-20080312318-A1 DEUTERIUM-ENRICHED ESCITALOPRAM PROTIA, LLC (US) 2008-12-18 US disclosed
US-20080312318-A1 DEUTERIUM-ENRICHED ESCITALOPRAM PROTIA, LLC (US) 2008-12-18 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
CN-1761658-A Process for the preparation of a cyano-isobenzofuran ADORKEM TECHNOLOGY SPA (IT) 2006-04-19 CN disclosed
US-20060009515-A1 Process and intermediates for preparing escitalopram TORCAN CHEMICAL LTD (CA) 2006-01-12 US disclosed
EP-1601662-A1 PROCESS FOR THE PREPARATION OF A CYANO-ISOBENZOFURAN Adorkem Technology SpA (IT) 2005-12-07 EP disclosed
EP-1495013-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL Ltd (CA) 2005-01-12 EP disclosed
WO-2004094399-A1 AN IMPROVED PROCESS FOR THE PREPARATION OF CITALOPRAM HYDROBROMIDE NATCO PHARMA LTD (IN) 2004-11-04 WO disclosed
US-6812355-B2 INVOLVING TWO SUCCESSIVE GRIGNARD REACTIONS; EMPLOYING LEWIS ACID TO REDUCING BY-PRODUCT FORMATION SEKHSARIA CHEMICALS LIMITED (IN) 2004-11-02 US disclosed
WO-2004080988-A1 PROCESS FOR THE PREPARATION OF A CYANO-ISOBENZOFURAN ADORKEM TECHNOLOGY SPA (IT) 2004-09-23 WO disclosed
US-20040077870-A1 PROCESS FOR THE MANUFACTURE OF CITALOPRAM HYDROBROMIDE FROM 5-BROMOPHTHALIDE SEKHSARIA CHEMICALS LIMITED 2004-04-22 US disclosed
WO-2003087081-A1 PROCESS AND INTERMEDIATES FOR PREPARING ESCITALOPRAM TORCAN CHEMICAL LTD. (CA) 2003-10-23 WO disclosed
EP-1288211-A1 Improved process for the manufacture of citalopram hydrobromide from 5-bromophthalide Sekhsaria Chemicals Ltd. (IN) 2003-03-05 EP 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-20080312318-A1 DEUTERIUM-ENRICHED ESCITALOPRAM SLC6A4, SLC6A3, SLC6A2 MAPK1 3684/4885HSD17B10 91/4885MAPT 1042/4885
US-20040077870-A1 PROCESS FOR THE MANUFACTURE OF CITALOPRAM HYDROBROMIDE FROM 5-BROMOPHTHALIDE PBRM1, TPH1, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16 MAPK1 1818/4885HSD17B10 666/4885MAPT 306/4885
US-20060183925-A1 Process for the preparation of a cyano-isobenzofuran HTR1F, CYP4F12, CYP4F3 MAPK1 3557/4885HSD17B10 1266/4885MAPT 688/4885

“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.