SCHEMBL5598378

SCHEMBL5598378

O=[N+]([O-])c1ccc(CCBr)c(CBr)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.43
CYP1A2 P05177 2/20 0.42
TDP1 Q9NUW8 3/20 0.42
ALDH1A1 P00352 3/20 0.42
CYP3A4 P08684 1/20 0.42
TSHR P16473 4/20 0.41
LMNA P02545 1/20 0.41
HSD17B10 Q99714 1/20 0.40
PTPRC P08575 1/20 0.39
S100A4 P26447 1/20 0.39
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39
MAPT P10636 1/20 0.39
KMT2A Q03164 1/20 0.39
MCL1 Q07820 1/20 0.39
SIRT2 Q8IXJ6 1/20 0.38
GPR35 Q9HC97 2/20 0.38
POLB P06746 1/20 0.38
HTT P42858 1/20 0.38
TP53 P04637 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
SCHEMBL29368452 0.89 CYP1A2 (0.47) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL260864 0.89 CYP1A2 (0.47) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL10884758 0.84 CYP1A2 (0.60) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL19336225 0.84 POLB (0.52) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL25287818 0.83 GSK3B (0.45) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL13006522 0.82 CYP1A2 (0.42) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL38665418 0.82 CYP1A2 (0.46) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL16975488 0.81 ALDH1A1 (0.58) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL6596247 0.81 ALDH1A1 (0.56) GSK3BCYP1A2TDP1ALDH1A1CYP3A4
SCHEMBL12982928 0.81 ALDH1A1 (0.49) GSK3BCYP1A2TDP1ALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7189864-B2 Method of preparing intermediates useful in synthesis of retroviral protease inhibitors G.D. SEARLE & CO. (US) 2007-03-13 US disclosed
US-6974876-B2 Method for preparing intermediates useful in synthesis of retroviral protease inhibitors G.D. SEARLE & CO. (US) 2005-12-13 US disclosed
US-20050171366-A1 Method of preparing intermediates useful in synthesis of retroviral protease inhibitors G.D. SEARLE & CO. (US) 2005-08-04 US disclosed
US-20030225285-A1 Method for preparing intermediates useful in synthesis of retroviral protease inhibitors G.D. SEARLE & CO. 2003-12-04 US disclosed
EP-0970066-B1 Preparation of aminoepoxides from aminoaldehydes and an in situ formed halomethyl organometallic reagent SEARLE & CO (US) 2003-09-17 EP disclosed
US-6570027-B2 Forming a diastereoselective epoxide from a chiral alpha-amino aldehyde G. D. SEARLE & CO. 2003-05-27 US disclosed
US-20020161234-A1 Method of preparing intermediates useful in synthesis of retroviral protease inhibitors G.D. SEARLE & CO. (US) 2002-10-31 US disclosed
US-6388094-B1 FORMING AN AMINOEPOXIDE G.D. SEARLE & CO. 2002-05-14 US disclosed
EP-0855388-B1 Method for making intermediates useful in synthesis of retroviral protease inhibitors SEARLE & CO (US) 2002-03-06 EP disclosed
US-6127556-A Epoxide formation by continuous in-situ synthesis process G. D. SEARLE & CO. (US) 2000-10-03 US disclosed
WO-1998029401-A1 AMINOEPOXIDES FROM AMINOALDEHYDES AND IN-SITU FORMED HALOMETHYL ORGANOMETALLIC REAGENT G.D. SEARLE & CO. (US) 1998-07-09 WO disclosed
US-5648511-A Method for making intermediates useful in the synthesis of retroviral protease inhibitors G.D. SEARLE & CO. (US) 1997-07-15 US disclosed
US-5583238-A Method for making intermediates useful in synthesis of retroviral protease inhibitors G. D. SEARLE & CO. (US) 1996-12-10 US disclosed
EP-0730570-A1 METHOD FOR MAKING INTERMEDIATES USEFUL IN SYNTHESIS OF RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1996-09-11 EP disclosed
EP-0641333-B1 METHOD FOR MAKING INTERMEDIATES USEFUL IN SYNTHESIS OF RETROVIRAL PROTEASE INHIBITORS SEARLE & CO (US) 1996-08-14 EP disclosed
WO-1995014653-A1 METHOD FOR MAKING INTERMEDIATES USEFUL IN SYNTHESIS OF RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1995-06-01 WO disclosed
EP-0641333-A1 METHOD FOR MAKING INTERMEDIATES USEFUL IN SYNTHESIS OF RETROVIRAL PROTEASE INHIBITORS. SEARLE & CO (US) 1995-03-08 EP disclosed
US-5395827-A Analgesic, anticonvulsant, antiepileptic and anxiolytic agents GUILFORD PHARMACEUTICALS INC. (US) 1995-03-07 US disclosed
WO-1993023388-A1 METHOD FOR MAKING INTERMEDIATES USEFUL IN SYNTHESIS OF RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1993-11-25 WO disclosed
WO-1993005772-A1 φ-[2-(PHOSPHONOALKYL)PHENYL]-2-AMINOALKANOIC ACIDS AS ANTAGONISTS OF EXCITATORY AMINO ACID RECEPTORS NOVA PHARMACEUTICAL CORPORATION (US) 1993-04-01 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 (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-20020161234-A1 Method of preparing intermediates useful in synthesis of retroviral protease inhibitors PREP, DNPEP, ANPEP GSK3B 2132/4885CYP1A2 622/4885TDP1 1562/4885
US-20030225285-A1 Method for preparing intermediates useful in synthesis of retroviral protease inhibitors PREP, DNPEP, ANPEP GSK3B 2243/4885CYP1A2 656/4885TDP1 1558/4885
US-20050171366-A1 Method of preparing intermediates useful in synthesis of retroviral protease inhibitors PREP, DNPEP, ANPEP GSK3B 2132/4885CYP1A2 622/4885TDP1 1562/4885

“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.