SCHEMBL8108799

SCHEMBL8108799

O=C(OCc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H](C(=O)N[C@H]2CCN(OC(=O)C(F)(F)F)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CCR2 P41597 1/20 0.34
MCL1 Q07820 7/20 0.33
SIGMAR1 Q99720 2/20 0.33
BCL2 P10415 1/20 0.33
CCR5 P51681 2/20 0.32
CTSK P43235 1/20 0.32
TDP1 Q9NUW8 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
SCHEMBL8104481 0.88 CCR2 (0.38) CCR2SIGMAR1CCR5CTSKTDP1
SCHEMBL7463529 0.86 TSHR (0.42) CTSK
SCHEMBL8102754 0.86 CTSK (0.42) CTSK
SCHEMBL8095366 0.85 MCL1 (0.40) MCL1BCL2CCR5
Trifluoroacetic Acid SCHEMBL8108795 0.83 MCL1 (0.35) MCL1BCL2CCR5CTSKTDP1
SCHEMBL27410866 0.82 TSHR (0.44) CTSK
SCHEMBL8108760 0.82 TSHR (0.44) CTSK
SCHEMBL8439868 0.80 EPHX1 (0.45) CCR2SIGMAR1CTSKTDP1
SCHEMBL8438723 0.80 EPHX1 (0.45) CCR2SIGMAR1CTSKTDP1
SCHEMBL8094967 0.78 DPP4 (0.35) SIGMAR1CTSKTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed