SCHEMBL2048581

SCHEMBL2048581

CC(C)CC(CC(=O)O)[C@H](CC(=O)O)C(=O)NCCc1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MMP8 P22894 3/20 0.53
ANPEP P15144 1/20 0.53
KMT2A Q03164 3/20 0.52
CYP2D6 P10635 1/20 0.52
CYP2C9 P11712 1/20 0.52
CYP2C19 P33261 1/20 0.52
POLB P06746 1/20 0.49
ALDH1A1 P00352 1/20 0.49
HPGD P15428 1/20 0.49
THRB P10828 1/20 0.47
MEN1 O00255 1/20 0.47
TSHR P16473 1/20 0.47
EPHX1 P07099 1/20 0.46

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
SCHEMBL13073874 0.76 ANPEP (0.63) MMP8ANPEPKMT2ACYP2D6CYP2C9
SCHEMBL8613610 0.76 ANPEP (0.63) MMP8ANPEPKMT2ACYP2D6CYP2C9
SCHEMBL18426210 0.76 KMT2A (0.58) MMP8ANPEPKMT2APOLBALDH1A1
SCHEMBL27684530 0.75 POLB (0.74) MMP8ANPEPKMT2ACYP2D6CYP2C9
Hydrochloric Acid SCHEMBL8617103 0.75 ANPEP (0.61) MMP8ANPEPKMT2ACYP2D6CYP2C9
SCHEMBL4138386 0.75 MMP8 (0.65) MMP8ANPEPKMT2ACYP2D6CYP2C9
SCHEMBL7866857 0.75 KMT2A (0.81) ANPEPKMT2ACYP2D6CYP2C9CYP2C19
SCHEMBL3867659 0.75 KMT2A (0.57) MMP8ANPEPKMT2APOLBALDH1A1
SCHEMBL27937382 0.74 POLB (0.55) MMP8KMT2ACYP2D6CYP2C9CYP2C19
SCHEMBL31126659 0.74 KMT2A (0.63) MMP8ANPEPKMT2ACYP2D6CYP2C9

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-2011071520-A1 PROCESSES FOR THE PREPARATION OF (S)-3-(AMINOMETHYL)-5-METHYLHEXANOIC ACID DISSYMMETRIX (PVT) LTD. (IN) 2011-06-16 WO claimed
WO-2011071520-A1 PROCESSES FOR THE PREPARATION OF (S)-3-(AMINOMETHYL)-5-METHYLHEXANOIC ACID DISSYMMETRIX (PVT) LTD. (IN) 2011-06-16 WO disclosed