SCHEMBL4399077

SCHEMBL4399077

CNc1nccc(C(C)(OC)OC)n1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SYK P43405 6/20 0.37
ALDH1A1 P00352 2/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
EGFR P00533 1/20 0.34
DYRK1A Q13627 1/20 0.34
AURKA O14965 2/20 0.33
AURKB Q96GD4 2/20 0.33
MAPK13 O15264 1/20 0.33
RAF1 P04049 1/20 0.33
MAPK9 P45984 1/20 0.33
MAPK12 P53778 1/20 0.33
MAPK11 Q15759 1/20 0.33
MAPK14 Q16539 1/20 0.33
TTK P33981 1/20 0.33
INCENP Q9NQS7 1/20 0.33
FLT3 P36888 1/20 0.33
PDPK1 O15530 1/20 0.33
MEN1 O00255 1/20 0.33

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
SCHEMBL84157 0.82 SYK (0.50) SYKALDH1A1DYRK1AAURKAAURKB
SCHEMBL3265212 0.77 SYK (0.49) SYKALDH1A1MEN1MAPTKMT2A
SCHEMBL20832707 0.76 ALDH1A1 (0.42) ALDH1A1LMNAMAPTKMT2AKDM4E
SCHEMBL5345094 0.73 NUDT1 (0.30)
SCHEMBL4883101 0.73 CCR1 (0.36) SYKCYP1A2CYP3A4CYP2D6MAPK13
SCHEMBL2032467 0.73 NUDT1 (0.49) AURKAROCK1CDK2
SCHEMBL3265737 0.71 HTR3A (0.39) SYKALDH1A1CYP1A2CYP3A4CYP2D6
SCHEMBL750287 0.70 CCNT1 (0.38) ALDH1A1DYRK1AMAPK9MEN1NPC1
Bromide SCHEMBL28439102 0.69 HTR3A (0.39) SYKALDH1A1CYP1A2CYP3A4CYP2D6
SCHEMBL4193836 0.69 LOXL2 (0.36)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8809358-B2 Use of IκB-kinase inhibitors in pain therapy SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2014-08-19 US disclosed
US-8809358-B2 Use of IκB-kinase inhibitors in pain therapy SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2014-08-19 US disclosed
US-8778955-B2 Indole derivatives or benzimidazole derivatives for modulating IkB kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2014-07-15 US disclosed
US-8778955-B2 Indole derivatives or benzimidazole derivatives for modulating IkB kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2014-07-15 US disclosed
EP-2233483-B1 Indole or Benzimidazole derivatives as IkB-kinase modulators and intermediates in their preparation. SANOFI AVENTIS DEUTSCHLAND (DE) 2012-05-09 EP disclosed
EP-1530568-B1 INDOLE OR BENZIMIDAZOLE DERIVATIVES FOR MODULATING I&kB KINASE SANOFI AVENTIS DEUTSCHLAND (DE) 2010-12-29 EP disclosed
EP-2233483-A1 Indole or Benzimidazole derivatives as IkB-kinase modulators and intermediates in their preparation. Sanofi-Aventis Deutschland GmbH (DE) 2010-09-29 EP disclosed
US-20090069358-A1 Use of IKappaB-Kinase Inhibitors in Pain Therapy SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2009-03-12 US disclosed
US-20090069358-A1 Use of IKappaB-Kinase Inhibitors in Pain Therapy SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2009-03-12 US disclosed
EP-1531819-B1 USE OF I kappa B KINASE INHIBITORS FOR THE TREATMENT OF PAIN SANOFI AVENTIS DEUTSCHLAND (DE) 2008-12-24 EP disclosed
US-7462638-B2 Use of IκB-kinase inhibitors in pain therapy SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2008-12-09 US disclosed
US-7285560-B2 Indole derivatives or benzimidazole derivatives for modulating IκB kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-10-23 US disclosed
US-7285560-B2 Indole derivatives or benzimidazole derivatives for modulating IκB kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-10-23 US disclosed
US-20070244139-A1 Indole Derivatives or Benzimidazole Derivatives for Modulating IkB Kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-10-18 US disclosed
US-20070244139-A1 Indole Derivatives or Benzimidazole Derivatives for Modulating IkB Kinase SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-10-18 US disclosed
US-7279575-B2 Pyrimidylpyrrole derivatives active as kinase inhibitors PFIZER ITALIA S.R.L. (IT) 2007-10-09 US disclosed
US-20070142417-A1 Substantially Pure 2-{[2-(2-Methylamino-Pyrimidin-4-YL)-1H-Indole-5-Carbonyl]-Amino}-3-Phenylpyridin-2-YL-Amino)-Propionic Acid as an IkB Kinase Inhibitor AVENTIS PHARMACEUTICALS INC (US) 2007-06-21 US disclosed
US-20070142417-A1 Substantially Pure 2-{[2-(2-Methylamino-Pyrimidin-4-YL)-1H-Indole-5-Carbonyl]-Amino}-3-Phenylpyridin-2-YL-Amino)-Propionic Acid as an IkB Kinase Inhibitor AVENTIS PHARMACEUTICALS INC (US) 2007-06-21 US disclosed
EP-1531819-A1 USE OF I kappa B KINASE INHIBITORS FOR THE TREATMENT OF PAIN Aventis Pharma Deutschland GmbH (DE) 2005-05-25 EP disclosed
WO-2004022057-A1 USE OF IκB KINASE INHIBITORS FOR THE TREATMENT OF PAIN AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2004-03-18 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-20070244139-A1 Indole Derivatives or Benzimidazole Derivatives for Modulating IkB Kinase IKBKB, IKBKG, IKBKE SYK 359/4885ALDH1A1 2897/4885CYP1A2 2436/4885
US-20090069358-A1 Use of IKappaB-Kinase Inhibitors in Pain Therapy NFKBIA, IKBKB, IKBKE SYK 172/4885ALDH1A1 2610/4885CYP1A2 4269/4885
US-20070142417-A1 Substantially Pure 2-{[2-(2-Methylamino-Pyrimidin-4-YL)-1H-Indole-5-Carbonyl]-Amino}-3-Phenylpyridin-2-YL-Amino)-Propionic Acid as an IkB Kinase Inhibitor IKBKB, NFKBIA, IKBKG SYK 170/4885ALDH1A1 3264/4885CYP1A2 1775/4885

“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.