SCHEMBL7104051

SCHEMBL7104051

CC1(C(=O)O)CCC(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(=O)O)C1(C)C

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
THRA P10827 1/20 0.51
MEN1 O00255 8/20 0.48
KMT2A Q03164 8/20 0.48
MAPT P10636 4/20 0.47
HTT P42858 1/20 0.47
LMNA P02545 2/20 0.47
HPGD P15428 1/20 0.47
ATM Q13315 1/20 0.47
NPC1 O15118 3/20 0.46
RAB9A P51151 3/20 0.46
CASP3 P42574 1/20 0.46
SENP8 Q96LD8 1/20 0.46
SENP7 Q9BQF6 1/20 0.46
SENP6 Q9GZR1 1/20 0.46
ALDH1A1 P00352 1/20 0.45
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2C9 P11712 1/20 0.44
ITGB3 P05106 1/20 0.44
ITGB1 P05556 1/20 0.44

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
SCHEMBL7104056 1.00 THRA (0.51) THRAMEN1KMT2AMAPTHTT
SCHEMBL7100747 0.88 ITGA4 (0.51) MEN1KMT2ALMNACYP1A2CYP2C9
SCHEMBL7100744 0.88 ITGA4 (0.51) MEN1KMT2ALMNACYP1A2CYP2C9
SCHEMBL7102251 0.88 ITGB1 (0.46) MEN1KMT2AITGB3ITGB1ITGAV
SCHEMBL7102248 0.88 ITGB1 (0.46) MEN1KMT2AITGB3ITGB1ITGAV
SCHEMBL7098216 0.88 ITGB1 (0.47) MEN1KMT2AITGB3ITGB1ITGAV
SCHEMBL7098218 0.88 ITGB1 (0.47) MEN1KMT2AITGB3ITGB1ITGAV
SCHEMBL7105512 0.85 MEN1 (0.44) MEN1KMT2AMAPTHTTLMNA
SCHEMBL7105509 0.85 MEN1 (0.44) MEN1KMT2AMAPTHTTLMNA
SCHEMBL7105474 0.84 NR1H4 (0.47) MEN1KMT2ANPC1RAB9ACASP3

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
EP-0991619-B1 INHIBITORS OF ALPHA 4-BETA 1 MEDIATED CELL ADHESION TANABE SEIYAKU CO (JP) 2003-09-10 EP claimed