SCHEMBL6981981

SCHEMBL6981981

COC(=O)CCCN(c1ccc2c(c1)CCCN2C(=O)CCc1ccc(C(=N)N)cc1)S(=O)(=O)c1cccc2ccccc12

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 9/20 0.40
RORC P51449 1/20 0.39
PARP1 P09874 1/20 0.37
F10 P00742 6/20 0.37
F7 P08709 4/20 0.37
NR3C1 P04150 4/20 0.37
PRSS1 P07477 3/20 0.37
PRSS2 P07478 3/20 0.37
PRSS3 P35030 3/20 0.37
PLG P00747 2/20 0.37
PLAT P00750 2/20 0.37
USP2 O75604 2/20 0.36
PKM P14618 1/20 0.36
NPC1 O15118 1/20 0.35
MAPT P10636 1/20 0.35
MAPK1 P28482 1/20 0.35
RAB9A P51151 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
ALDH1A1 P00352 1/20 0.34
TSHR P16473 1/20 0.34

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
SCHEMBL7084262 0.92 F2 (0.46) F2RORCPARP1F10F7
SCHEMBL6978671 0.87 F2 (0.46) F2RORCPARP1F10NR3C1
Hydrochloric Acid SCHEMBL6979622 0.87 F2 (0.39) F2RORCPARP1F10NR3C1
SCHEMBL6979712 0.86 F2 (0.35) F2RORCPARP1F10F7
Hydrochloric Acid SCHEMBL7086319 0.85 F10 (0.42) F2RORCPARP1F10F7
Hydrochloric Acid SCHEMBL6980680 0.82 PARP1 (0.39) F2PARP1F10NR3C1ALDH1A1
Hydrochloric Acid SCHEMBL7407416 0.81 F2 (0.37) F2PARP1F10NR3C1PRSS1
Iodide SCHEMBL7956718 0.80 F2 (0.39) F2RORCPARP1NR3C1
SCHEMBL7956920 0.80 F2 (0.46) F2RORCPARP1NR3C1ALDH1A1
SCHEMBL6978633 0.80 RORC (0.36) RORCPARP1NR3C1MAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0991624-B1 PHENYLALKYL DERIVATIVES WITH THROMBIN-INHIBITING EFFECT BOEHRINGER INGELHEIM PHARMA (DE) 2003-11-19 EP disclosed
US-6300342-B1 FOR THERAPY OR INHIBITING THROMBUS FORMATION; FOR THERAPY OF FIBRIN-DEPENDENT INFLAMMATORY CONDITION BOEHRINGER INGELHEIM PHARM KG (DE) 2001-10-09 US disclosed