SCHEMBL7377698

SCHEMBL7377698

CC(C)CC(C(=O)O)N(CCc1ccccn1)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 5/20 0.47
CYP3A4 P08684 2/20 0.47
ALDH1A1 P00352 4/20 0.45
CYP2C19 P33261 3/20 0.45
KDM4E B2RXH2 6/20 0.44
PTPRA P18433 1/20 0.43
TSHR P16473 4/20 0.43
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
TDP1 Q9NUW8 2/20 0.41
NPSR1 Q6W5P4 1/20 0.41
POLB P06746 1/20 0.41
HIF1A Q16665 1/20 0.41
HSD11B1 P28845 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41

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
SCHEMBL7378945 0.82 MEN1 (0.48) TDP1MEN1KMT2A
SCHEMBL7424495 0.82 HCAR2 (0.43)
SCHEMBL1655299 0.77 ATM (0.46) ALDH1A1KDM4ETSHRPOLBSMN1; SMN2
SCHEMBL5869308 0.76 NOTUM (0.45) CYP1A2ALDH1A1CYP2C19CYP2D6CYP2C9
SCHEMBL7428123 0.76 PPARG (0.43) ALDH1A1
SCHEMBL5869315 0.76 NOTUM (0.45) CYP1A2ALDH1A1CYP2C19CYP2D6CYP2C9
SCHEMBL5869556 0.76 CYP2C9 (0.40) CYP2C19TSHRCYP2C9TDP1
SCHEMBL7381782 0.76 HPGD (0.47) ALDH1A1CYP2C19CYP2D6CYP2C9MEN1
SCHEMBL7374950 0.76 HTR1A (0.34) ALDH1A1KDM4ETSHRNPSR1
SCHEMBL7427409 0.75 MMP12 (0.46) CYP1A2CYP3A4CYP2C19TSHRCYP2D6

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
JP-2002543120-A 2002-12-17 JP claimed
WO-2000066104-A9 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2002-08-29 WO claimed
EP-1183019-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2002-03-06 EP claimed
WO-2000066104-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2000-11-09 WO claimed
WO-2000066104-A9 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2002-08-29 WO disclosed
EP-1183019-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2002-03-06 EP disclosed
WO-2000066104-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2000-11-09 WO disclosed