SCHEMBL5020065

SCHEMBL5020065

CCOC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.49
LMNA P02545 2/20 0.49
MEN1 O00255 1/20 0.49
ALDH1A1 P00352 2/20 0.49
HTT P42858 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
POLB P06746 3/20 0.46
HSPA5 P11021 1/20 0.45
HSPA9 P38646 1/20 0.45
CASP1 P29466 1/20 0.43
CASP3 P42574 1/20 0.43
CASP7 P55210 1/20 0.43
CASP8 Q14790 1/20 0.43
CYP26A1 O43174 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42
RAB9A P51151 1/20 0.42
CTRB1 P17538 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
SCHEMBL11318126 0.88 CTSL (0.51) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL5020122 0.83 KMT2A (0.45) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL3700040 0.83 KMT2A (0.45) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL9465072 0.83 POLB (0.57) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL9465077 0.83 POLB (0.57) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL7615422 0.81 HDAC3 (0.44) KMT2ALMNAMEN1ALDH1A1HTT
SCHEMBL12308201 0.80 CYP26A1 (0.49) KMT2AMEN1ALDH1A1HTTNPSR1
SCHEMBL12574370 0.78 TAS1R3 (0.47) KMT2AALDH1A1HTTCYP26A1SMN1; SMN2
SCHEMBL12308256 0.76 CYP26A1 (0.55) CYP26A1RAB9A
SCHEMBL9338561 0.76 NPC1 (0.53) KMT2ALMNAMEN1ALDH1A1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012065102-A2 S-T-BUTYL PROTECTED CYSTEINE DI-PEPTIDE ANALOGS AND RELATED COMPOUNDS PROMENTIS PHARMACEUTICALS, INC. (US) 2012-05-18 WO disclosed