SCHEMBL2462903

SCHEMBL2462903

CCOc1cc(C=O)ccc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 10/20 0.58
MAPT P10636 7/20 0.56
HPGD P15428 3/20 0.56
LMNA P02545 6/20 0.55
SMN1; SMN2 Q16637 2/20 0.55
HTT P42858 1/20 0.55
ALDH3A1 P30838 2/20 0.52
ALDH5A1 P51649 1/20 0.49
ABAT P80404 1/20 0.49
VCAM1 P19320 1/20 0.49
CYP1A2 P05177 1/20 0.48
CYP2D6 P10635 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
TACR2 P21452 1/20 0.48
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46

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
SCHEMBL27841939 0.88 MAPT (0.61) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL662081 0.88 ALDH1A1 (0.57) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL14874247 0.87 MAPT (0.62) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL310570 0.86 MAPT (0.53) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL16955158 0.86 MAPT (0.53) ALDH1A1MAPTHPGDLMNAMEN1
SCHEMBL3775139 0.85 ALDH1A1 (0.50) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL30268627 0.82 ALDH1A1 (0.64) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL1159451 0.82 ALDH1A1 (0.64) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL19332292 0.82 ALDH1A1 (0.57) ALDH1A1MAPTHPGDLMNASMN1; SMN2
SCHEMBL8280918 0.81 MAPT (0.49) ALDH1A1MAPTHPGDLMNASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF MYREXIS, INC. (US) 2012-05-17 US disclosed
US-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF MYREXIS, INC. (US) 2012-05-17 US disclosed
US-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF MYREXIS, INC. (US) 2012-05-17 US disclosed
US-8022218-B2 Hypogonadism; N-{3-[2-Bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-1,4,5,6,7,8-hexahydro-quinolin-4-yl)-6-ethoxy-phenoxymethyl]-phenyl}-3,4,5-trimethoxy-benzamide; low molecular weight hormone mimetics; selective Follicle Stimulating Hormone receptor agonists N.V. ORGANON (NL) 2011-09-20 US disclosed
WO-2010111406-A2 COMPOUNDS AND THERAPEUTIC USES THEREOF MYRIAD PHARMACEUTICALS, INC. (US) 2010-09-30 WO disclosed
WO-2010111406-A2 COMPOUNDS AND THERAPEUTIC USES THEREOF MYRIAD PHARMACEUTICALS, INC. (US) 2010-09-30 WO disclosed
US-20080275042-A1 4-Phenyl-5-Oxo-1,4,5,6,7,8-Hexahydroquinoline Derivatives for the Treatment of Infertility N.V. ORGANON (NL) 2008-11-06 US disclosed
EP-1881830-B1 4-PHENYL-5-OXO-1,4,5,6,7,8-HEXAHYDROQUINOLINE DERIVATIVES THE TREATMENT OF INFERTILITY ORGANON NV (NL) 2008-10-08 EP disclosed
EP-1881830-A1 4-PHENYL-5-OXO-1,4,5,6,7,8-HEXAHYDROQUINOLINE DERIVATIVES THE TREATMENT OF INFERTILITY N.V. Organon (NL) 2008-01-30 EP disclosed
US-7262185-B2 Benzazepine derivative, process for producing the same, and use TAKEDA CHEMICAL INDUSTRIES LTD. (JP) 2007-08-28 US disclosed
EP-1422228-A1 BENZAZEPINE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND USE Takeda Chemical Industries, Ltd. (JP) 2004-05-26 EP disclosed
US-20040034231-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives ACKERMANN JEAN (CH) 2004-02-19 US disclosed
US-6683215-B2 TREATING THROMBOSIS, APOPLEXY, CARDIAC INFARCTION AND ARTERIOSCLEROSIS, WHICH ARE ASSOCIATED WITH COAGULATION FACTORS XA, IXA AND THROMBIN INDUCED BY FACTOR VIIA AND TISSUE FACTOR; ANTIINFLAMMATORY AGENTS HOFFMAN-LA ROCHE INC. 2004-01-27 US disclosed
US-20030083504-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives ACKERMANN JEAN (CH) 2003-05-01 US disclosed
US-6476264-B2 ANTICOAGULANT HOFFMANN-LA ROCHE INC. 2002-11-05 US disclosed
EP-1149069-A1 PHENYLGLYCINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-10-31 EP disclosed
US-6242644-B1 FOR TREATING THROMBOSIS, APOPLEXY, CARDIAC INFARCTION, INFLAMATION AND ARTHEROSCLEROSIS HOFFMANN-LA ROCHE INC. 2001-06-05 US disclosed
US-20010001799-A1 N-(4- carbamimidoyl-phenyl) -glycine derivatives ACKERMANN JEAN (CH) 2001-05-24 US disclosed
WO-2000035858-A1 PHENYLGLYCINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-22 WO disclosed
US-4250247-A COMPRISING AN ACID-FORMING COMPOUND AND A COMPOUND HAVING AS AN ACID-CLEAVABLE GROUP AN N-ACYLIMINOCARBONATE; RELIEF IMAGES; OFFSET PRINTING HOECHST AKTIENGESELLSCHAFT (DE) 1981-02-10 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 (5 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-20080275042-A1 4-Phenyl-5-Oxo-1,4,5,6,7,8-Hexahydroquinoline Derivatives for the Treatment of Infertility CATSPER1, ABCB11, ACR ALDH1A1 79/4885MAPT 4655/4885HPGD 3408/4885
US-20120122840-A1 COMPOUNDS AND THERAPEUTIC USES THEREOF VHL, TP53, ASAH2 ALDH1A1 238/4885MAPT 1115/4885HPGD 415/4885
US-20040034231-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS ALDH1A1 2850/4885MAPT 1417/4885HPGD 1129/4885
US-20010001799-A1 N-(4- carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS ALDH1A1 2850/4885MAPT 1417/4885HPGD 1129/4885
US-20030083504-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS ALDH1A1 2850/4885MAPT 1417/4885HPGD 1129/4885

“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.