SCHEMBL6965850

SCHEMBL6965850

COc1cc(C(=O)N2CC[C@H](NC(=O)[C@@H]3CCCCN3c3nc4ccccc4o3)C2)nc2ccccc12

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 6/20 0.50
HCRTR2 O43614 6/20 0.50
TSHR P16473 5/20 0.43
LMNA P02545 4/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MAPT P10636 2/20 0.43
HTT P42858 1/20 0.43
ALDH1A1 P00352 3/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
ELANE P08246 2/20 0.40
ALOX15 P16050 1/20 0.39
KDM5A P29375 1/20 0.39

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
SCHEMBL6972771 0.85 SMN1; SMN2 (0.48) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6975896 0.83 HCRTR1 (0.47) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6973405 0.82 HCRTR1 (0.52) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6979417 0.82 KDM4E (0.50) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6975651 0.82 RAB9A (0.47) HCRTR1HCRTR2LMNASMN1; SMN2ALDH1A1
SCHEMBL7680423 0.80 LMNA (0.58) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6975687 0.77 LMNA (0.43) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6975246 0.77 LMNA (0.54) TSHRLMNASMN1; SMN2MAPTHTT
SCHEMBL6975277 0.76 LMNA (0.48) HCRTR1HCRTR2TSHRLMNASMN1; SMN2
SCHEMBL6968264 0.76 OPRK1 (0.56) TSHRLMNASMN1; SMN2MAPTHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1100797-B1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER LTD (GB) 2003-02-26 EP claimed
US-6372736-B1 ENZYME INHIBITORS PFIZER INC 2002-04-16 US claimed
US-6562964-B1 Inhibitors of rotamase enzymes in particular FKBP-12 and FKBP-52. The compounds therefore moderate neuronal regeneration and outgrowth and can be used for treating neurological disorders arising from neurodegenerative diseases or other disorders PFIZER INC 2003-05-13 US disclosed
EP-1100797-B1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER LTD (GB) 2003-02-26 EP disclosed
US-6372736-B1 ENZYME INHIBITORS PFIZER INC 2002-04-16 US disclosed
EP-1100797-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES Pfizer Limited (GB) 2001-05-23 EP disclosed
WO-2000005232-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER LIMITED (GB) 2000-02-03 WO disclosed