SCHEMBL7438359

SCHEMBL7438359

CC(C)[C@@H](NC(=O)OCc1ccccc1)[C@@](O)(NC(=O)CCCc1ccccc1)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 4/20 0.49
CAPN1 P07384 1/20 0.48
CAPN2 P17655 1/20 0.48
HPGD P15428 1/20 0.47
CTSK P43235 5/20 0.47
SMN1; SMN2 Q16637 1/20 0.46
CTSS P25774 2/20 0.44
CTSL P07711 1/20 0.44
CTSB P07858 1/20 0.44
HDAC3 O15379 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC2 Q92769 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
HDAC5 Q9UQL6 1/20 0.44
ALDH1A1 P00352 1/20 0.43
KMT2A Q03164 1/20 0.43
ELANE P08246 1/20 0.43
ATM Q13315 1/20 0.43

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
SCHEMBL7436219 0.93 ALDH1A1 (0.55) CASP1CAPN1CAPN2CTSKCTSS
SCHEMBL25465074 0.79 CTRB1 (0.57) CTSKCTSSCTSLCTSBELANE
SCHEMBL12442117 0.79 CTRB1 (0.57) CTSKCTSSCTSLCTSBELANE
SCHEMBL5807162 0.77 HPGD (0.52) HPGDSMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL5057819 0.77 HPGD (0.52) HPGDSMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL14608990 0.74 ELANE (0.57) CTSKCTSSCTSLCTSBKMT2A
SCHEMBL11405396 0.73 HDAC1 (0.53) HPGDSMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL11408765 0.72 HPGD (0.49) HPGDSMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL11415085 0.72 SMN1; SMN2 (0.54) HPGDSMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL5812588 0.72 SMN1; SMN2 (0.54) HPGDSMN1; SMN2HDAC3HDAC1HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4453003-A ENZYME INHIBITORS, ANTIINFLAMMATORY AGENTS UMEZAWA HAMAO (JP) 1984-06-05 US disclosed
US-4391986-A Process for producing threo-3-amino-2-hydroxybutanoyl-aminoacetic acids, as well as novel intermediates therefor and process for producing them NIPPON KAYAKU KABUSHIKI KAISHA (JP) 1983-07-05 US disclosed
US-4281180-A Process for producing threo-3-amino-2-hydroxybutanoyl-aminoacetic acids, as well as novel intermediated therefor and process for producing them NIPPON KAYAKU KABUSHIKI KAISHA (JP) 1981-07-28 US disclosed