SCHEMBL862044

SCHEMBL862044

C=CCc1cc(Br)cc(Br)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.41
ALDH1A1 P00352 5/20 0.40
GABRA1 P14867 4/20 0.40
GABRB2 P47870 4/20 0.40
MAPT P10636 3/20 0.40
PPARG P37231 2/20 0.40
PPARD Q03181 2/20 0.40
MEN1 O00255 2/20 0.40
GAA P10253 2/20 0.40
CNR1 P21554 2/20 0.40
CNR2 P34972 2/20 0.40
KMT2A Q03164 2/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH2 P05091 1/20 0.40
AKR1B1 P15121 1/20 0.40
HPGD P15428 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
IDO1 P14902 1/20 0.39
PPARA Q07869 1/20 0.38
TNKS O95271 2/20 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
SCHEMBL9777994 0.95 XDH (0.41) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL13978619 0.84 XDH (0.44) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL16950585 0.84 TACR1 (0.37) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL5449546 0.84 XDH (0.35) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL215399 0.80 XDH (0.50) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL1176840 0.78 POLB (0.39) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL28323722 0.78 IDO1 (0.42) IDO1
SCHEMBL7077104 0.77 XDH (0.40) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL30581261 0.77 TAAR1 (0.50) XDHALDH1A1GABRA1GABRB2MAPT
SCHEMBL3185470 0.77 TAAR1 (0.50) XDHALDH1A1GABRA1GABRB2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12589111-B2 Pt(IV) chemotherapeutic prodrug and controlled release thereof for treatment of tumors PEKING UNIVERSITY (CN) 2026-03-31 US claimed
WO-2022111541-A1 PT(Ⅳ) CHEMOTHERAPEUTIC PRODRUG AND CONTROLLED RELEASE THEREOF FOR TREATMENT OF TUMORS 北京大学 2022-06-02 WO disclosed
CN-113293010-A Liquid-crystalline medium comprising polymerisable compounds 默克专利股份有限公司 2021-08-24 CN disclosed
CN-113046096-A Liquid-crystalline medium comprising polymerisable compounds 默克专利股份有限公司 2021-06-29 CN disclosed
US-8410151-B2 Aminomethyl benzene derivatives ACTELION PHARMACEUTICALS LTD (CH) 2013-04-02 US disclosed
EP-2262782-B1 NOVEL AMINOMETHYL BENZENE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2012-07-04 EP disclosed
EP-2432554-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2012-03-28 EP disclosed
US-20110028449-A1 NOVEL AMINOMETHYL BENZENE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2011-02-03 US disclosed
WO-2010133528-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2010-11-25 WO disclosed
US-20100297073-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS CHIN ELBERT 2010-11-25 US disclosed
EP-1013636-B1 Preparation of allylic aromatic compounds AMERSHAM HEALTH AS (NO) 2003-07-09 EP disclosed
US-6284894-B1 AROMATIC AMINE IS REACTED FIRST WITH A NITRITE AND THEN WITH AN ALLYLIC OLEFIN HAVING AN ELIMINATABLE TERMINAL SUBSTITUENT. NYCOMED IMAGING AS (NO) 2001-09-04 US disclosed
EP-1013636-A1 Preparation of allylic aromatic compounds NYCOMED IMAGING AS (NO) 2000-06-28 EP 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-20100297073-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS POLR2A, EIF2AK2, POLR2B XDH 781/4885ALDH1A1 793/4885GABRA1 4298/4885
US-12589111-B2 Pt(IV) chemotherapeutic prodrug and controlled release thereof for treatment of tumors PTGER4, PTGDR, PTGER3 XDH 2904/4885ALDH1A1 3933/4885GABRA1 3521/4885
US-20110028449-A1 NOVEL AMINOMETHYL BENZENE DERIVATIVES CD47, BRD4, BRD3 XDH 334/4885ALDH1A1 984/4885GABRA1 237/4885

“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.