SCHEMBL5556103

SCHEMBL5556103

CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)Cc2cc(Cl)cc(n2)CN(CC(=O)OC(C)(C)C)CC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.38
CXCR4 P61073 1/20 0.38
CNR1 P21554 1/20 0.38
WNT1 P04628 1/20 0.37
GSK3B P49841 1/20 0.37
DYRK1A Q13627 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
CDK9 P50750 2/20 0.36
KMT2A Q03164 1/20 0.35
DRD2 P14416 2/20 0.35
CHRM2 P08172 1/20 0.34
CHRM4 P08173 1/20 0.34
CHRM1 P11229 1/20 0.34
CHRM3 P20309 1/20 0.34
CACNA1H O95180 1/20 0.34
CYP2D6 P10635 1/20 0.34
KCNH2 Q12809 1/20 0.34
MMP2 P08253 1/20 0.34
MMP13 P45452 1/20 0.34
ADAMTS5 Q9UNA0 1/20 0.34

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
SCHEMBL5555248 0.87 WNT1 (0.37) ALDH1A1CNR1WNT1GSK3BDYRK1A
SCHEMBL9210619 0.84 GABRA1 (0.36) ALDH1A1WNT1GSK3BDYRK1ASMN1; SMN2
SCHEMBL12629021 0.81 ALDH1A1 (0.39) ALDH1A1WNT1GSK3BDYRK1ACDK9
SCHEMBL9216887 0.81 WNT1 (0.40) ALDH1A1WNT1GSK3BDYRK1ASMN1; SMN2
SCHEMBL9212767 0.79 SLC6A9 (0.47) ALDH1A1CXCR4DRD2
SCHEMBL18915176 0.79 MAOA (0.35) ALDH1A1WNT1GSK3BDYRK1ACDK9
SCHEMBL12629144 0.78 KMT2A (0.47) ALDH1A1WNT1GSK3BDYRK1ASMN1; SMN2
SCHEMBL18915038 0.77 CDK9 (0.37) ALDH1A1CDK9
SCHEMBL38655181 0.77 EGFR (0.37) ALDH1A1SMN1; SMN2KMT2A
SCHEMBL3470166 0.76 PLA2G10 (0.41) ALDH1A1WNT1GSK3BDYRK1ASMN1; 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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7208139-B2 Conducting nuclear spin tomography on a patient who has been administered a cascade polymer complex having complex-forming ligands for imaging of inflammation and/or tumors in the brain SCHERING AG (DE) 2007-04-24 US disclosed
US-20050118105-A1 Conducting nuclear spin tomography on a patient who has been administered a cascade polymer complex having complex-forming ligands for imaging of inflammation and/or tumors in the brain BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-06-02 US disclosed
US-6855309-B2 For use in diagnostics and therapy SCHERING, AG (DE) 2005-02-15 US disclosed
US-20030232017-A1 For use in diagnostics and therapy BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2003-12-18 US disclosed
US-6576222-B2 Complex stability and specificity; NMR contrast media as diagnostic aid for localization of vascular disease SCHERING AKTIENGESELLSCHAFT (DE) 2003-06-10 US disclosed
US-20020068037-A1 Complex stability and specificity; NMR contrast media as diagnostic aid for localization of vascular disease SCHERING AG (DE) 2002-06-06 US disclosed
US-6299859-B1 ADMINISTERING CONTRAST AGENT COMPRISING CASCADE POLYMER COMPLEX AND NUCLEAR MAGNETIC RESONANCE IMAGING TISSUES FOR DIFFERENTIATING ISCHEMIC AND/OR INFRACTED TISSUE FROM NORMAL TISSUES SCHERING AKTIENGESELLSCHAFT (DE) 2001-10-09 US disclosed
US-6183724-B1 ADMINISTERING A CONTRAST AGENT FOR NMR IMAGING THE BLOOD VESSELS, SIZE LARGE ENOUGH FOR ITS RETENTION IN THE BLOOD VESSELS AND SMALL ENOUGH FOR ITS EXCRETION SCHERING AKTIENGESELLSCHAFT (DE) 2001-02-06 US disclosed
US-6054117-A NUCLEAR MAGNETIC RESONANCE CONTRAST MEDIA FOR DIAGNOSTICS AND THERAPY; PHYSIOLOGICALLY ACCEPTABLE EXCRETION SCHERING AKTIENGESELLSCHAFT (DE) 2000-04-25 US disclosed
US-5911971-A NMR CONTRAST MEDIA WHICH CAN MARK THE VASAL SPACE (BLOOD POOL AGENT); UNIFORM AND HIGH ENOUGH MOLECULAR WEIGHT TO BE RETAINED IN BLOOD VESSEL BUT SMALL ENOUGH TO BE ELIMINATED BY THE KIDNEY; POLYAMINOAMIDES; MACROMOLECULES SCHERING AKTIENGESELLSCHAFT (DE) 1999-06-15 US disclosed
US-5650136-A Cascade polymer bound complexing compounds, their complexes and conjugates, processes for their production, and pharmaceutical agents containing them SCHERING AKTIENGESELLSCHAFT (DE) 1997-07-22 US disclosed
US-5403572-A Macrocyclic polyaza compounds containing 5 or 6 membered rings, process for producing them and pharmaceutical media containing them SCHERING AKTIENGESELLSCHAFT (DE) 1995-04-04 US disclosed
EP-0352218-B1 Macrocyclic polyaza compounds containing rings with 5 or 6 members, methods for their preparation and pharmaceutical compositions containing same SCHERING AG (DE) 1995-02-22 EP disclosed
US-5334371-A Marcocyclic polyaza bicyclo compounds containing 5 or 6 membered rings, and method for MRI SCHERING AKTIENGESELLSCHAFT (DE) 1994-08-02 US disclosed
EP-0430863-A2 Complexe builders bonded to sterwise prepared polymers, their complexes and conjugates, process for their preparation and pharmaceutical agents containing the same SCHERING AKTIENGESELLSCHAFT (DE) 1991-06-05 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-20020068037-A1 Complex stability and specificity; NMR contrast media as diagnostic aid for localization of vascular disease CAD, APOB, SLC7A1 ALDH1A1 4841/4885CXCR4 2803/4885CNR1 2375/4885
US-20030232017-A1 For use in diagnostics and therapy TFPI, BCAT2, OAT ALDH1A1 3976/4885CXCR4 2936/4885CNR1 4424/4885
US-20050118105-A1 Conducting nuclear spin tomography on a patient who has been administered a cascade polymer complex having complex-forming ligands for imaging of inflammation and/or tumors in the brain FABP7, SLC1A3, SLC43A1 ALDH1A1 4833/4885CXCR4 3461/4885CNR1 2128/4885

“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.