SCHEMBL5882385

SCHEMBL5882385

COc1cc(C#N)c(C2OCC(C)(C)CO2)cc1OC

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 2/20 0.39
ALDH1A1 P00352 6/20 0.37
SMN1; SMN2 Q16637 4/20 0.37
KDM4E B2RXH2 3/20 0.37
USP2 O75604 2/20 0.37
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34
AR P10275 3/20 0.33
MAPT P10636 1/20 0.33
HTT P42858 1/20 0.33
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.32
HPGD P15428 1/20 0.32
MAPK1 P28482 1/20 0.32
CASP1 P29466 1/20 0.32
CASP7 P55210 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
SCHEMBL5883357 0.77 HTR2A (0.41) HTR2AALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL26120924 0.73 CYP11B1 (0.38) HTR2AALDH1A1KDM4EUSP2NPC1
SCHEMBL5881922 0.70 SMN1; SMN2 (0.37) ALDH1A1SMN1; SMN2KDM4EMEN1KMT2A
SCHEMBL4258349 0.69 ALDH1A1 (0.59) ALDH1A1KDM4EUSP2MAOAMAOB
SCHEMBL27664506 0.69 SMN1; SMN2 (0.38) ALDH1A1SMN1; SMN2KDM4EUSP2MEN1
SCHEMBL28595423 0.69 SMN1; SMN2 (0.38) HTR2AALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL5882463 0.67 MAPT (0.36) ALDH1A1SMN1; SMN2KDM4EUSP2NPC1
SCHEMBL28521800 0.67 CYP3A4 (0.43) HTR2AALDH1A1SMN1; SMN2KDM4EMEN1
SCHEMBL9636527 0.66 NPC1 (0.44) ALDH1A1SMN1; SMN2NPC1RAB9AMAPT
SCHEMBL16462298 0.66 HTR2A (0.40) HTR2AALDH1A1SMN1; SMN2KDM4EUSP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7071212-B2 N-(4-carbamimidoyl-phenyl)-glycine derivatives HOFFMANN-LA ROCHE INC. (US) 2006-07-04 US disclosed
EP-1149069-B1 PHENYLGLYCINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-08-25 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

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-20040034231-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS HTR2A 2708/4885ALDH1A1 2850/4885SMN1; SMN2 2406/4885
US-20010001799-A1 N-(4- carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS HTR2A 2708/4885ALDH1A1 2850/4885SMN1; SMN2 2406/4885
US-20030083504-A1 N- (4-carbamimidoyl-phenyl) -glycine derivatives GLRA1, NGLY1, GLS HTR2A 2708/4885ALDH1A1 2850/4885SMN1; SMN2 2406/4885

“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.