SCHEMBL8729238

SCHEMBL8729238

COc1ccc(CCCCCCCCc2ccc(OCc3cccc(C(=O)O)c3)nc2C=CC(=O)O)cc1

nearest known ligand 0.62

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
LTB4R Q15722 19/20 0.62
TP53 P04637 1/20 0.52
PKM P14618 1/20 0.52
NFKB1 P19838 1/20 0.52
RAB9A P51151 1/20 0.52
NFKB2 Q00653 1/20 0.52
RELA Q04206 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
MRGPRX4 Q96LA9 1/20 0.52
RXFP1 Q9HBX9 1/20 0.52

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
SCHEMBL8732073 0.91 LTB4R (0.74) LTB4R
SCHEMBL9334167 0.86 LTB4R (0.66) LTB4R
SCHEMBL8073433 0.85 LTB4R (0.64) LTB4R
SCHEMBL9334194 0.83 LTB4R (0.63) LTB4R
SCHEMBL9333861 0.82 LTB4R (0.69) LTB4R
Lithium Ion SCHEMBL9336839 0.81 LTB4R (0.61) LTB4R
SCHEMBL9333838 0.81 LTB4R (0.64) LTB4R
SCHEMBL9335116 0.81 LTB4R (0.66) LTB4R
SCHEMBL9334198 0.81 LTB4R (0.62) LTB4R
SCHEMBL9373822 0.81 LTB4R (0.60) LTB4R

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0812194-A4 METHOD FOR TREATING ATOPIC DERMATITIS AND CONTACT DERMATITIS SMITHKLINE BEECHAM CORP (US) 1998-03-11 EP disclosed
EP-0812194-A1 METHOD FOR TREATING ATOPIC DERMATITIS AND CONTACT DERMATITIS SMITHKLINE BEECHAM CORPORATION (US) 1997-12-17 EP disclosed
WO-1996026725-A1 METHOD FOR TREATING ATOPIC DERMATITIS AND CONTACT DERMATITIS SMITHKLINE BEECHAM CORPORATION (US) 1996-09-06 WO disclosed