SCHEMBL6777985

SCHEMBL6777985

N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CCC(=O)OCc2ccccc2)Sc2ccccc2)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F10 P00742 1/20 0.45
PRSS1 P07477 1/20 0.45
RAB9A P51151 4/20 0.41
GLA P06280 1/20 0.40
SENP1 Q9P0U3 1/20 0.39
STAMBP O95630 1/20 0.38
CCKBR P32239 1/20 0.38
LMNA P02545 1/20 0.38
F7 P08709 1/20 0.38
KDM1A O60341 1/20 0.38
MAOA P21397 1/20 0.38
KDM1B Q8NB78 1/20 0.38
RCOR1 Q9UKL0 1/20 0.38
NR1H4 Q96RI1 1/20 0.38
ALDH1A1 P00352 2/20 0.37
NPC1 O15118 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37

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
SCHEMBL6783207 0.88 ITGB3 (0.42) F10MEN1KMT2A
SCHEMBL6777982 0.84 RAB9A (0.41) F10PRSS1RAB9AGLASENP1
SCHEMBL6777981 0.82 RAB9A (0.42) F10PRSS1RAB9ASENP1F7
SCHEMBL6778984 0.78 F3 (0.41) F10MEN1KMT2A
SCHEMBL6783191 0.75 ITGB1 (0.42) RAB9ANPC1MEN1KMT2A
SCHEMBL6783201 0.74 PLA2G10 (0.43) MEN1KMT2A
SCHEMBL6776376 0.74 ITGB3 (0.45) F10PRSS1F7MEN1KMT2A
SCHEMBL27502372 0.74 ITGB3 (0.39) F10PRSS1RAB9AGLAMEN1
SCHEMBL6780097 0.74 ITGB3 (0.47) F10MEN1KMT2A
SCHEMBL9056103 0.74 GLA (0.60) RAB9AGLASTAMBPLMNAKDM1A

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