SCHEMBL7295673

SCHEMBL7295673

N=C(N)Nc1ccc(C(=O)NCCc2ccc(OCC(=O)O)cc2)cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.59
MEN1 O00255 5/20 0.53
KMT2A Q03164 5/20 0.53
NPC1 O15118 4/20 0.52
RAB9A P51151 4/20 0.52
SMN1; SMN2 Q16637 4/20 0.52
ITGB3 P05106 3/20 0.52
ITGA2B P08514 3/20 0.52
ALDH1A1 P00352 1/20 0.50
NFKB1 P19838 1/20 0.50
NFKB2 Q00653 1/20 0.50
RELA Q04206 1/20 0.50
EPHX2 P34913 1/20 0.49
NR1H4 Q96RI1 1/20 0.49
LMNA P02545 1/20 0.48
HTT P42858 1/20 0.47
NAMPT P43490 1/20 0.46
ITGB1 P05556 1/20 0.45
ITGAV P06756 1/20 0.45
ITGB5 P18084 1/20 0.45

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
SCHEMBL7299564 0.89 MAPT (0.57) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL7295665 0.88 EPHX2 (0.63) MAPTMEN1KMT2ASMN1; SMN2ITGB3
Acetic Acid SCHEMBL9274585 0.88 MAPT (0.57) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL7303302 0.88 ITGB3 (0.66) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL9272405 0.88 ITGB3 (0.66) MAPTMEN1KMT2ANPC1RAB9A
Hydrochloric Acid SCHEMBL9272333 0.87 EPHX2 (0.62) MAPTMEN1KMT2ASMN1; SMN2ITGB3
SCHEMBL7303034 0.84 NR1H4 (0.54) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL11787863 0.83 ALDH1A1 (0.58) MAPTMEN1KMT2ANPC1SMN1; SMN2
SCHEMBL8358410 0.81 MEN1 (0.68) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL7303178 0.79 MEN1 (0.52) MAPTMEN1KMT2ANPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0381033-B1 Carboxylic-acid and sulphonic-acid amides HOFFMANN LA ROCHE (CH) 1994-03-23 EP claimed
US-5256812-A Antitumor agents, cardiovascular disorders; having amidino or guandino groups HOFFMANN-LA ROCHE INC. (US) 1993-10-26 US claimed
US-5399585-A Anitcoagulants, antiinflammatory, antitumor HOFFMANN-LA ROCHE INC. (US) 1995-03-21 US disclosed
US-5256812-A Antitumor agents, cardiovascular disorders; having amidino or guandino groups HOFFMANN-LA ROCHE INC. (US) 1993-10-26 US disclosed
US-5084466-A Anticoagulants, antiinflammatory agents, atheriosclerosis and antitumor agents HOFFMANN-LA ROCHE INC. (US) 1992-01-28 US disclosed