SCHEMBL6978671

SCHEMBL6978671

N=C(N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5ccccc45)ccc32)cc1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
F2 P00734 6/20 0.46
KEAP1 Q14145 1/20 0.41
NFE2L2 Q16236 1/20 0.41
NR3C1 P04150 4/20 0.40
PARP1 P09874 1/20 0.39
RORC P51449 1/20 0.38
ALDH1A1 P00352 1/20 0.38
F10 P00742 1/20 0.36
POLB P06746 1/20 0.36
ITGB3 P05106 1/20 0.35
ITGA2B P08514 1/20 0.35

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
SCHEMBL7956920 0.92 F2 (0.46) F2KEAP1NFE2L2NR3C1PARP1
SCHEMBL7084262 0.92 F2 (0.46) F2NR3C1PARP1RORCALDH1A1
Hydrochloric Acid SCHEMBL6979622 0.90 F2 (0.39) F2NR3C1PARP1RORCALDH1A1
SCHEMBL6976662 0.89 F2 (0.60) F2NR3C1ALDH1A1POLB
Hydrochloric Acid SCHEMBL7958487 0.89 NR3C1 (0.38) F2KEAP1NFE2L2NR3C1PARP1
SCHEMBL6982322 0.89 NR3C1 (0.47) F2NR3C1ALDH1A1POLB
SCHEMBL6982918 0.88 F2 (0.47) F2KEAP1NFE2L2NR3C1RORC
SCHEMBL6981981 0.87 F2 (0.40) F2NR3C1PARP1RORCALDH1A1
Hydrochloric Acid SCHEMBL7086319 0.86 F10 (0.42) F2NR3C1PARP1RORCALDH1A1
Hydrochloric Acid SCHEMBL6980680 0.86 PARP1 (0.39) F2NR3C1PARP1ALDH1A1F10

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 4 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 claimed
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 claimed
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