SCHEMBL7930228

SCHEMBL7930228

CC(C)C[C@](C(=O)NNC(=O)[C@@H](C)N)(c1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CTSC P53634 1/20 0.33
MASP2 O00187 1/20 0.32
SLC6A3 Q01959 2/20 0.31
HTR2A P28223 3/20 0.31
TGFBR1 P36897 1/20 0.31
P2RX3 P56373 1/20 0.30
MGLL Q99685 1/20 0.30

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
SCHEMBL7930219 0.84 TGFBR1 (0.31) CTSCMASP2TGFBR1P2RX3
SCHEMBL7937125 0.80 ALDH1A1 (0.31) CTSCSLC6A3TGFBR1
SCHEMBL6944569 0.79 SLC6A3 (0.32) SLC6A3
SCHEMBL6941960 0.79 ADAM17 (0.33) CTSCMASP2TGFBR1P2RX3MGLL
SCHEMBL7928806 0.78 P2RX3 (0.34) CTSCMASP2SLC6A3TGFBR1P2RX3
SCHEMBL6944688 0.77 P2RX3 (0.31) CTSCTGFBR1P2RX3
SCHEMBL6944685 0.76 ADAM17 (0.34) CTSCMASP2TGFBR1P2RX3
SCHEMBL8112771 0.76 SLC6A3 (0.31) SLC6A3TGFBR1P2RX3
SCHEMBL7819016 0.76 TGFBR1 (0.32) CTSCTGFBR1P2RX3
SCHEMBL7933428 0.75 P2RX3 (0.33) CTSCSLC6A3TGFBR1P2RX3MGLL

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
US-6239151-B1 TREATMENT OF INFLAMMATORY AND AUTOIMMUNE DISEASES, OSTEOARTHRITIS, RESPIRATORY DISEASES, TUMORS, CACHEXIA, CARDIOVASCULAR DISEASES, FEVER, HAEMORRHAGE AND SEPSIS, HYDRAZINE DERIVATIVES, HOFFMANN-LA ROCHE INC. 2001-05-29 US disclosed