SCHEMBL7683498

SCHEMBL7683498

O=C(CNC(=O)OCc1ccccc1)Nc1cc(NC(=O)CNC(=O)OCc2ccccc2)cc(C(=O)N2CCNCCN(C(=O)c3cc(NC(=O)CNC(=O)OCc4ccccc4)cc(NC(=O)CNC(=O)OCc4ccccc4)c3)CCN(C(=O)c3cc(NC(=O)CNC(=O)OCc4ccccc4)cc(NC(=O)CNC(=O)OCc4ccccc4)c3)CC2)c1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM1A O60341 1/20 0.49
RCOR1 Q9UKL0 1/20 0.49
LMNA P02545 1/20 0.47
HTT P42858 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
PARP1 P09874 2/20 0.47
SIGMAR1 Q99720 1/20 0.45
ALDH1A1 P00352 1/20 0.45
MAPK1 P28482 1/20 0.44
FLT3 P36888 1/20 0.43
TGM2 P21980 1/20 0.43
CCNC P24863 1/20 0.42
CDK8 P49336 1/20 0.42
GAA P10253 1/20 0.42

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
SCHEMBL7689106 0.85 KDM1A (0.46) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL7687546 0.81 LMNA (0.57) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL7683566 0.79 GAA (0.54) LMNAHTTSIGMAR1ALDH1A1GAA
SCHEMBL5873672 0.78 GAA (0.55) LMNAHTTSIGMAR1ALDH1A1GAA
SCHEMBL24239933 0.77 ALDH1A1 (0.58) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL7315510 0.76 KDM1A (0.67) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL8395178 0.74 PARP1 (0.51) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL8207009 0.74 SIGMAR1 (0.43) PARP1SIGMAR1TGM2GAA
SCHEMBL7758912 0.73 KDM1A (0.64) KDM1ARCOR1LMNAHTTNPSR1
SCHEMBL7458364 0.73 ALDH1A1 (0.65) KDM1ARCOR1LMNAHTTNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0868202-B1 CASCADE POLYMER COMPLEXES, PROCESS FOR PRODUCING THE SAME AND PHARMACEUTICALS CONTAINING THE SAME SCHERING AG (DE) 2002-08-28 EP disclosed
US-6057419-A DRUGS AND IMAGES SCHERING AKTIENGESELLSCHAFT (DE) 2000-05-02 US disclosed
US-5874061-A PARAMAGNETIC CONTRAST AGENTS FOR BOTH NUCLEAR SPIN AND COMPUTOR TOMOGRAPHY AND MAGNETIC RESONANCE IMAGING; MARKING VASCULAR SPACE (BLOOD-POOL AGENTS); BIOCOMPATIBILITY; HIGH SIGNAL INTENSITY, THEREFORE A LOWER DOSAGE USED SCHERING AKTIENGESELLSCHAFT (DE) 1999-02-23 US disclosed