SCHEMBL996754

SCHEMBL996754

O=[n+]1cccc2ccccc2n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.41
CA9 Q16790 1/20 0.41
ALDH1A1 P00352 6/20 0.39
MAPT P10636 6/20 0.38
HPGD P15428 2/20 0.37
GLA P06280 1/20 0.37
ACHE P22303 1/20 0.37
NCF1 P14598 3/20 0.37
NOS2 P35228 1/20 0.37
BACE1 P56817 1/20 0.37
CYP1A2 P05177 1/20 0.37
MGAM O43451 1/20 0.36
NQO2 P16083 1/20 0.36
EGFR P00533 1/20 0.35
CNR2 P34972 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.32
GAA P10253 2/20 0.32
MEN1 O00255 1/20 0.32
NPC1 O15118 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
Methyl Alcohol SCHEMBL996296 0.94 CYP1A2 (0.38) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL11787190 0.74 MEN1 (0.35) ALDH1A1MAPTHPGDCYP1A2MEN1
SCHEMBL5283198 0.70 ALDH1A1 (0.41) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL3646721 0.68 MGAM (0.41) CA12CA9ALDH1A1MAPTNCF1
SCHEMBL6307826 0.68 NCF1 (0.47) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL5894508 0.68 ALDH1A1 (0.39) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL28614872 0.68 ALDH1A1 (0.39) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL14409806 0.65 NCF1 (0.48) CA12CA9ALDH1A1MAPTHPGD
SCHEMBL22144095 0.63 MAPT (0.37) ALDH1A1MAPTCYP1A2MGAMHDAC8
SCHEMBL22144248 0.63 NCF1 (0.36) CA12CA9ALDH1A1MAPTACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117355308-A Providing a completely oncogenic reversed anticancer drug obtained by repositioning the drug interacting with a target designated as unchanged checkpoint carried by a tumor cell GPCR 加尔巴亚·斯盖伊 2024-01-05 CN claimed
WO-2012120206-A1 NOVEL DIHYDRO-OXAZOLOBENZODIAZEPINONE DERIVATIVES, PREPARATION METHOD THEREOF AND PHARMACEUTICAL COMPOSITIONS CONTAINING SAME LES LABORATOIRES SERVIER (FR) 2012-09-13 WO claimed
US-20070098631-A2 DIAGNOSTIC COMPOUNDS COMPRISING A SCAFFOLD COUPLED TO A SIGNAL ENTITY FOR MEDICAL IMAGING DIAGNOSTIC GUERBET (FR) 2007-05-03 US claimed
US-20050260127-A1 Diagnostic compounds comprising a scaffold coupled to a signal entity for medical imaging diagnostic GUERBET (FR) 2005-11-24 US claimed
EP-1212306-A2 HYDROXYALKANOYLAMINOLACTAMS AND RELATED STRUCTURES AS INHIBITORS OF ABETA PROTEIN PRODUCTION BRISTOL-MYERS SQUIBB COMPANY (US) 2002-06-12 EP claimed
EP-1089980-A1 COMPOUNDS FOR INHIBITING BETA-AMYLOID PEPTIDE RELEASE AND/OR ITS SYNTHESIS Elan Pharmaceuticals, Inc. (US) 2001-04-11 EP claimed
WO-2001019797-A2 HYDROXYALKANOYL AMINOLACTAMS AND RELATED STRUCTURES AS INHIBITORS OF Aβ PROTEIN PRODUCTION DU PONT PHARMACEUTICALS COMPANY (US) 2001-03-22 WO claimed
WO-1999067221-A1 COMPOUNDS FOR INHIBITING BETA-AMYLOID PEPTIDE RELEASE AND/OR ITS SYNTHESIS ELAN PHARMACEUTICALS, INC. (US) 1999-12-29 WO claimed
EP-0038423-B1 METHOD FOR THE PREPARATION OF BENZODIAZEPINE DERIVATIVES F. HOFFMANN-LA ROCHE & CO. Aktiengesellschaft (CH) 1984-11-21 EP claimed
US-4335042-A Process to produce imidazobenzodiazepine intermediates HOFFMANN-LA ROCHE INC. (US) 1982-06-15 US claimed
EP-0038423-A1 Method for the preparation of benzodiazepine derivatives F. HOFFMANN-LA ROCHE & CO. Aktiengesellschaft (CH) 1981-10-28 EP claimed
JP-3027365-A None JP disclosed
JP-3027364-A None JP disclosed
JP-54090188-A None JP disclosed
CN-117355308-A Providing a completely oncogenic reversed anticancer drug obtained by repositioning the drug interacting with a target designated as unchanged checkpoint carried by a tumor cell GPCR 加尔巴亚·斯盖伊 2024-01-05 CN disclosed
US-4151285-A ANTICONVULSANT, ANTI-ANXIETY AGENTS A. H. ROBINS COMPANY, INC. (US) 1979-04-24 US disclosed
US-4110337-A ANALGESIC, ANTIINFLAMMATORY LIPHA, LYONNAISE INDUSTRIELLE PHARMACEUTIQUE (FR) 1978-08-29 US disclosed
US-4105852-A ANTICONVULSANTS, MUSCLE RELAXANTS, SEDATIVES HOFFMANN-LA ROCHE INC. (US) 1978-08-08 US disclosed
US-4044003-A Process for preparing 1,4-benzodiazepines SUMITOMO CHEMICAL COMPANY, LIMITED (JA) 1977-08-23 US disclosed
US-3886214-A Benzodiazepin-2-ones and processes for the preparation thereof HOFFMANN LA ROCHE 1975-05-27 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 (2 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-20050260127-A1 Diagnostic compounds comprising a scaffold coupled to a signal entity for medical imaging diagnostic CHRM1, BRD4, KCNJ2 CA12 3392/4885CA9 3952/4885ALDH1A1 702/4885
US-20070098631-A2 DIAGNOSTIC COMPOUNDS COMPRISING A SCAFFOLD COUPLED TO A SIGNAL ENTITY FOR MEDICAL IMAGING DIAGNOSTIC HTR3D, BRD4, CNR1 CA12 3075/4885CA9 3838/4885ALDH1A1 639/4885

“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.