SCHEMBL6976662

SCHEMBL6976662

N=C(N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc32)cc1

nearest known ligand 0.60

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
F2 P00734 6/20 0.60
ALDH1A1 P00352 3/20 0.44
MAPT P10636 2/20 0.36
GAA P10253 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
KMT2A Q03164 1/20 0.36
NR3C1 P04150 3/20 0.35
HTT P42858 1/20 0.35
PTPN2 P17706 1/20 0.35
PTPN1 P18031 1/20 0.35
STAT3 P40763 1/20 0.35
PTPRS Q13332 1/20 0.35
POLB P06746 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
SCHEMBL7958921 0.91 F2 (0.52) F2ALDH1A1MAPTGAANR3C1
SCHEMBL6978671 0.89 F2 (0.46) F2ALDH1A1NR3C1POLB
SCHEMBL7956920 0.88 F2 (0.46) F2ALDH1A1NR3C1
SCHEMBL6982322 0.85 NR3C1 (0.47) F2ALDH1A1NPSR1KMT2ANR3C1
SCHEMBL6984478 0.82 F2 (0.42) F2ALDH1A1MAPTGAANPSR1
SCHEMBL7084262 0.82 F2 (0.46) F2ALDH1A1GAANR3C1POLB
SCHEMBL6976360 0.81 NR3C1 (0.41) ALDH1A1KMT2ANR3C1POLB
SCHEMBL6640344 0.80 F2 (0.60) F2ALDH1A1MAPTNPSR1HTT
SCHEMBL6976671 0.80 F2 (0.41) F2ALDH1A1MAPTGAANPSR1
SCHEMBL7407618 0.80 ALDH1A1 (0.44) F2ALDH1A1MAPTGAANR3C1

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 6 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
EP-0991624-A1 PHENYLALKYL DERIVATIVES WITH THROMBIN-INHIBITING EFFECT Boehringer Ingelheim Pharma KG (DE) 2000-04-12 EP disclosed
WO-1999000371-A1 PHENYLALKYL DERIVATIVES WITH THROMBIN-INHIBITING EFFECT BOEHRINGER INGELHEIM PHARMA KG (DE) 1999-01-07 WO disclosed