SCHEMBL5374397

SCHEMBL5374397

COCCC(CCC(CCC(C(=O)OCc1ccccc1)N1CCNCCNCCNCC1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 3/20 0.39
HTR2C P28335 1/20 0.37
SLC6A4 P31645 5/20 0.37
SLC6A2 P23975 4/20 0.37
SLC6A3 Q01959 2/20 0.37
ITGB3 P05106 2/20 0.36
ITGA2B P08514 2/20 0.36
CACNA2D1 P54289 2/20 0.36
PADI1 Q9ULC6 1/20 0.36
PADI4 Q9UM07 1/20 0.36
KMT2A Q03164 1/20 0.36
HTR6 P50406 1/20 0.35
ALDH1A1 P00352 1/20 0.35

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
SCHEMBL8312302 0.88 SLC6A4 (0.46) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL4836403 0.77 SLC6A4 (0.43) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL23780011 0.77 CTSL (0.42) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL6019029 0.77 CTSL (0.42) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL7306627 0.76 ALDH1A1 (0.45) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL6605312 0.74 HTR2C (0.47) OPRD1HTR2CSLC6A4SLC6A2SLC6A3
SCHEMBL409358 0.74 TDP1 (0.41)
SCHEMBL1672995 0.74 TDP1 (0.41)
SCHEMBL9311330 0.72 SLC6A4 (0.52) OPRD1SLC6A4SLC6A2SLC6A3KMT2A
SCHEMBL9893193 0.72 CTSL (0.42) OPRD1HTR2CSLC6A4SLC6A2SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7226578-B2 Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis SHERING AG (DE) 2007-06-05 US disclosed
US-6916461-B2 Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis SCHERING AG (DE) 2005-07-12 US disclosed
US-20050147563-A1 Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-07-07 US disclosed
US-20030232012-A1 Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis SCHERING AG (DE) 2003-12-18 US disclosed
US-6468502-B1 PARAMAGNETIC MACROMOLECULES WITH HIGHER PROTON RELAXIVITY; LOWER DOSAGE AND INCREASED SIGNAL INTENSITY; DETECTING VASCULAR DISEASES; DIFFERENTIATING TISSUE BLOOD SUPPLY LEVELS; DISTINGUISHING MYOCARDIAL INFARCTION FROM ISCHEMIA SCHERING AKTIENGESELLSCHAFT (DE) 2002-10-22 US disclosed
EP-0874645-B1 PERFLUOROALKYL-CONTAINING METAL COMPLEXES AND THEIR USE IN NMR DIAGNOSTICS SCHERING AG (DE) 2002-04-03 EP disclosed
EP-0882010-B1 PHARMACEUTICAL AGENTS CONTAINING PERFLUOROALKYL-CONTAINING METAL COMPLEXES AND THE USE THEREOF IN TUMOUR THERAPY AND INTERVENTIONAL RADIOLOGY SCHERING AG (DE) 2001-05-02 EP disclosed
US-6180113-B1 USED IN TUMOR THERAPY AND INTERVENTIONAL RADIOLOGY SCHERING AG (DE) 2001-01-30 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 (1 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-20050147563-A1 Metal complexes that contain perfluoroalkyl, process for their production and their use in NMR diagnosis FABP1, FLOT1, AFF1 OPRD1 2763/4885HTR2C 4306/4885SLC6A4 968/4885

“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.