SCHEMBL6591644

SCHEMBL6591644

CCOC(=O)C(CCCNC(=N)N)Oc1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F

nearest known ligand 0.34

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 1/20 0.34
F7 P08709 11/20 0.33
F10 P00742 11/20 0.33
F3 P13726 10/20 0.33
PTGER1 P34995 2/20 0.33
F2 P00734 2/20 0.33
PRSS1 P07477 2/20 0.33
MTNR1A P48039 2/20 0.33
MTNR1B P49286 2/20 0.33
PRSS2 P07478 1/20 0.33
PRSS3 P35030 1/20 0.33
PPIA P62937 1/20 0.33
ADAM10 O14672 1/20 0.32
MMP2 P08253 1/20 0.32
MMP9 P14780 1/20 0.32
MMP14 P50281 1/20 0.32
ADAM17 P78536 1/20 0.32

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
SCHEMBL6592269 0.88 MRGPRX4 (0.37) MRGPRX4F10PTGER1PPIA
SCHEMBL6589872 0.87 MRGPRX4 (0.38) MRGPRX4F7F10F3PTGER1
SCHEMBL6595958 0.86 MRGPRX4 (0.38) MRGPRX4PTGER1PPIA
SCHEMBL6587497 0.86 F10 (0.36) F7F10F3F2
SCHEMBL6596992 0.86 MRGPRX4 (0.39) MRGPRX4PTGER1PPIA
SCHEMBL6594081 0.85 F3 (0.33) MRGPRX4F7F10F3F2
SCHEMBL6596215 0.85 MRGPRX4 (0.37) MRGPRX4PTGER1PPIA
SCHEMBL6590192 0.85 MRGPRX4 (0.39) MRGPRX4PTGER1PPIA
SCHEMBL6591631 0.85 FFAR1 (0.40) MRGPRX4PTGER1PPIA
SCHEMBL6587782 0.85 MRGPRX4 (0.39) MRGPRX4PTGER1PPIA

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-0888271-B1 BENZAMIDINE DERIVATIVES SUBSTITUTED BY AMINO ACID AND HYDROXY ACID DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS BERLEX LAB (US) 2004-04-28 EP disclosed
US-6242454-B1 Benzamidine derivatives substituted by amino acid and hydroxy acid derivatives and their use as anti-coagulants BERLEX LABORATORIES INC. 2001-06-05 US disclosed
US-6166088-A CONTROLLING THROMBOSIS BERLEX LABORATORIES, INC. (US) 2000-12-26 US disclosed
US-6071912-A INHIBIT HUMAN FACTOR XA AND ARE THEREFORE USEFUL AS PHARMACOLOGICAL AGENTS FOR THE TREATMENT OF DISEASE-STATES CHARACTERIZED BY THROMBOTIC ACTIVITY; AMINO-, OXY- AND THIA-SUBSTITUTED TRIAZINES BERLEX LABORATORIES, INC. (US) 2000-06-06 US disclosed
EP-0888271-A4 BENZAMIDINE DERIVATIVES SUBSTITUTED BY AMINO ACID AND HYDROXY ACID DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS BERLEX LAB (US) 2000-03-15 EP disclosed
US-5994375-A ANTICOAGULANTS BERLEX LABORATORIES, INC. (US) 1999-11-30 US disclosed
EP-0888271-A1 BENZAMIDINE DERIVATIVES SUBSTITUTED BY AMINO ACID AND HYDROXY ACID DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS BERLEX LABORATORIES, INC. (US) 1999-01-07 EP disclosed
WO-1997029067-A1 BENZAMIDINE DERIVATIVES SUBSTITUTED BY AMINO ACID AND HYDROXY ACID DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS BERLEX LABORATORIES, INC. (DE) 1997-08-14 WO disclosed