SCHEMBL6981023

SCHEMBL6981023

N=C(N)c1ccc(CCC(=O)N2CCCc3cc(NCC(=O)c4ccccc4)ccc32)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 2/20 0.45
ALDH1A1 P00352 1/20 0.44
NR3C1 P04150 3/20 0.43
F2 P00734 2/20 0.41
F10 P00742 1/20 0.41
TP53 P04637 2/20 0.41
LMNA P02545 1/20 0.40
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39
PARP1 P09874 1/20 0.39
AKR1C3 P42330 1/20 0.39
NPC1 O15118 1/20 0.39
MAPT P10636 1/20 0.39
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
THRB P10828 1/20 0.39
PLG P00747 1/20 0.38
PRSS1 P07477 1/20 0.38
TPSAB1 Q15661 1/20 0.38
TPSD1 Q9BZJ3 1/20 0.38

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
Hydrochloric Acid SCHEMBL6981077 0.99 RAB9A (0.44) RAB9AALDH1A1NR3C1F2F10
Hydrochloric Acid SCHEMBL6985331 0.91 KCNH2 (0.45) NR3C1F2TP53ITGB3ITGA2B
Hydrochloric Acid SCHEMBL7405082 0.89 NR3C1 (0.45) RAB9AALDH1A1NR3C1F2TP53
Hydrochloric Acid SCHEMBL6983788 0.89 NR3C1 (0.45) RAB9AALDH1A1NR3C1F2TP53
Hydrochloric Acid SCHEMBL6982225 0.88 PARP1 (0.39) RAB9AALDH1A1NR3C1F2F10
Hydrochloric Acid SCHEMBL6984868 0.87 RAB9A (0.60) RAB9AALDH1A1TP53LMNAITGB3
SCHEMBL6981983 0.87 RAB9A (0.46) RAB9AALDH1A1NR3C1TP53LMNA
Hydrochloric Acid SCHEMBL6985443 0.86 NR3C1 (0.42) RAB9AALDH1A1NR3C1F2TP53
Hydrochloric Acid SCHEMBL6985441 0.85 NR3C1 (0.41) RAB9AALDH1A1NR3C1F2LMNA
Hydrochloric Acid SCHEMBL7089726 0.84 FFAR1 (0.47) RAB9AALDH1A1NR3C1F2F10

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