SCHEMBL6977098

SCHEMBL6977098

N=C1CCCCC(Cc2nc(C(F)(F)F)nn2-c2ccccc2)N1

nearest known ligand 0.31

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
GRIA2 P42262 1/20 0.31
SMN1; SMN2 Q16637 2/20 0.30
HSD17B10 Q99714 1/20 0.30
TLR7 Q9NYK1 1/20 0.30
SIGMAR1 Q99720 1/20 0.30
NPC1 O15118 1/20 0.30
LMNA P02545 1/20 0.30
TP53 P04637 1/20 0.30
PKM P14618 1/20 0.30
RAB9A P51151 1/20 0.30

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
SCHEMBL6967305 0.87 OPRL1 (0.36) CYP3A4CYP2D6CYP2C9GRIA2SMN1; SMN2
SCHEMBL6977100 0.81 KDM4E (0.31) SMN1; SMN2TLR7NPC1LMNATP53
SCHEMBL6974902 0.80 PTGS1 (0.41)
Hydrochloric Acid SCHEMBL6979546 0.79 PTGS1 (0.41)
SCHEMBL6974193 0.74 MPO (0.38) SMN1; SMN2HSD17B10
Hydrochloric Acid SCHEMBL7088354 0.74 MPO (0.37) HSD17B10
SCHEMBL6980192 0.73 PTGS1 (0.31) SMN1; SMN2HSD17B10
SCHEMBL6970255 0.73 CA1 (0.38) SMN1; SMN2HSD17B10NPC1LMNATP53
SCHEMBL6971463 0.69 POLB (0.56)
SCHEMBL6969989 0.69 FFAR1 (0.32)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0821674-B1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS SEARLE & CO (US) 2003-08-06 EP claimed
US-6011028-A Cyclic amidino agents useful as nitric oxide synthase inhibitors G.D. SEARLE & CO. (US) 2000-01-04 US claimed
EP-0821674-A1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS G.D. SEARLE & CO. (US) 1998-02-04 EP claimed
WO-1996033175-A1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS G.D. SEARLE & CO. (US) 1996-10-24 WO claimed
EP-0821674-B1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS SEARLE & CO (US) 2003-08-06 EP disclosed
US-6043261-A TREATMENT OF INFLAMMATORY CONDITIONS AFFECTING THE JOINTS, FOR EXAMPLE ARTHRITIS, INFLAMMATORY BOWEL DISEASE, CARDIOVASCULAR ISCHEMIA, DIABETES, HYPERALGESIA, CEREBRAL ISCHEMIA, THROMBOTIC STROKE, GLOBAL ISCHEMIA, NERVOUS SYSTEM DISORDERS G. D. SEARLE & CO. (US) 2000-03-28 US disclosed
US-6011028-A Cyclic amidino agents useful as nitric oxide synthase inhibitors G.D. SEARLE & CO. (US) 2000-01-04 US disclosed
EP-0821674-A1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS G.D. SEARLE & CO. (US) 1998-02-04 EP disclosed
WO-1996033175-A1 CYCLIC AMIDINO AGENTS USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS G.D. SEARLE & CO. (US) 1996-10-24 WO disclosed