SCHEMBL6777982

SCHEMBL6777982

N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@H](CSc2ccccc2)CC(=O)OCc2ccccc2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 4/20 0.41
GLA P06280 1/20 0.39
F10 P00742 1/20 0.38
PRSS1 P07477 1/20 0.38
STAMBP O95630 1/20 0.38
F7 P08709 1/20 0.37
KDM1A O60341 1/20 0.37
MAOA P21397 1/20 0.37
KDM1B Q8NB78 1/20 0.37
RCOR1 Q9UKL0 1/20 0.37
NR1H4 Q96RI1 1/20 0.37
ITGB3 P05106 2/20 0.36
ITGB1 P05556 2/20 0.36
ITGAV P06756 2/20 0.36
ITGA5 P08648 2/20 0.36
MDM2 Q00987 2/20 0.36
SENP1 Q9P0U3 1/20 0.36
NPC1 O15118 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36

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
SCHEMBL6783201 0.88 PLA2G10 (0.43) ITGB3ITGB1ITGAVITGA5MDM2
SCHEMBL6777985 0.84 F10 (0.45) RAB9AGLAF10PRSS1STAMBP
SCHEMBL6777981 0.83 RAB9A (0.42) RAB9AF10PRSS1F7KDM1A
SCHEMBL6779650 0.78 GPR139 (0.43) RAB9AF7MEN1KMT2AALDH1A1
SCHEMBL7836166 0.78 NPSR1 (0.41) RAB9AF10F7ITGB3MEN1
SCHEMBL6778996 0.77 F3 (0.42) F10PRSS1F7ITGB3ITGB1
SCHEMBL6778990 0.77 F3 (0.42) F10PRSS1F7ITGB3ITGB1
SCHEMBL6780097 0.77 ITGB3 (0.47) F10ITGB3ITGB1ITGAVITGA5
SCHEMBL6779660 0.77 PARP1 (0.45) RAB9AITGB3ITGB1ITGAVITGA5
SCHEMBL6783191 0.76 ITGB1 (0.42) RAB9AITGB3ITGB1ITGAVITGA5

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-6831199-B1 In order to avoid bleeding side-effects when treating the conditions associated with integrin alpha v beta 3, it is beneficial to have compounds which are selective antagonists for alpha v beta 3 versus alpha IIb beta 3 G. D. SEARLE & CO. 2004-12-14 US disclosed
EP-0850221-B1 META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS SEARLE & CO (US) 2001-07-18 EP disclosed
US-6028223-A AN INTEGRIN ANTAGONISTS TREATING BONE DISORDER, PERIODONTAL DISEASE, OSTEOPOROSIS, HUMORAL HYPERCALCEMIA OF MALIGNANCY, PAGET'S DISEASE, TUMOR ANGIOGENESIS, DIABETIC RETINOPATHY, ARTHRITIS, SMOOTH MUSCLE CELL MIGRATION AND RESTENOSIS G. D. SEARLE & CO. (US) 2000-02-22 US disclosed