Valine

Valine

SCHEMBL456404

CC(C)[C@H](N)C(=O)O.COC(=O)c1cc(C(=O)CBr)ccc1OCc1ccccc1

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
F2 P00734 2/20 0.46
F7 P08709 2/20 0.46
SMPD1 P17405 1/20 0.43
HDAC1 Q13547 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
MAPT P10636 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
LMNA P02545 1/20 0.41
FOLH1 Q04609 1/20 0.41
ALDH1A1 P00352 2/20 0.40
KDM4E B2RXH2 2/20 0.40
LNPEP Q9UIQ6 2/20 0.40

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
SCHEMBL969045 0.89 HPGD (0.55) HPGDSMN1; SMN2NPC1RAB9AF2
SCHEMBL17747100 0.79 SMN1; SMN2 (0.50) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL10735495 0.79 SMN1; SMN2 (0.70) HPGDSMN1; SMN2NPC1RAB9AF2
SCHEMBL4295650 0.79 FOLH1 (0.62) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL11750017 0.79 NPC1 (0.53) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL6895376 0.78 PARP1 (0.57) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL1646582 0.78 RXRA (0.56) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL131382 0.77 MAOB (0.55) HPGDSMN1; SMN2NPC1RAB9ASMPD1
SCHEMBL29066849 0.76 HPGD (0.53) HPGDSMN1; SMN2NPC1RAB9AF2
SCHEMBL28979208 0.75 NPC1 (0.53) HPGDSMN1; SMN2NPC1RAB9ASMPD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012032546-A3 PROCESS FOR THE PREPARATION OF SALMETEROL AND ITS INTERMEDIATES CADILA HEALTHCARE LIMITED (IN) 2012-06-28 WO disclosed
WO-2012032546-A2 PROCESS FOR THE PREPARATION OF SALMETEROL AND ITS INTERMEDIATES CADILA HEALTHCARE LIMITED (IN) 2012-03-15 WO disclosed