SCHEMBL6696463

SCHEMBL6696463

O=C(CC(c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(OCCCNc3ncc[nH]3)ccc12)OC(=O)C(F)(F)F

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 1/20 0.36
ITGAV P06756 1/20 0.36
ITGA2B P08514 1/20 0.36
GAA P10253 7/20 0.35
MGAM O43451 6/20 0.35
SI P14410 6/20 0.35
MGAM2 Q2M2H8 6/20 0.35
TRPV1 Q8NER1 1/20 0.33
NR1H2 P55055 1/20 0.32
NR1H3 Q13133 1/20 0.32
FFAR1 O14842 2/20 0.32
VCP P55072 1/20 0.31
PDE2A O00408 1/20 0.31
SCN9A Q15858 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31

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
SCHEMBL6831795 0.94 MGAM (0.34) ITGB3ITGAVITGA2BGAAMGAM
SCHEMBL6698565 0.93 HAT1 (0.36) ITGB3ITGAVGAAMGAMSI
SCHEMBL6698570 0.93 MGAM (0.38) ITGB3ITGAVGAAMGAMSI
SCHEMBL6696931 0.92 MGAM (0.43) ITGB3ITGAVITGA2BGAAMGAM
SCHEMBL6692560 0.92 MGAM (0.36) GAAMGAMSIMGAM2NR1H2
SCHEMBL6701437 0.92 MGAM (0.40) ITGB3ITGAVITGA2BGAAMGAM
SCHEMBL6831805 0.92 MGAM (0.40) ITGB3ITGAVITGA2BGAAMGAM
SCHEMBL6694112 0.92 FFAR1 (0.38) ITGB3ITGAVITGA2BGAAMGAM
Trifluoroacetic Acid SCHEMBL6696461 0.91 FFAR1 (0.37) ITGB3ITGAVITGA2BGAAMGAM
SCHEMBL6697766 0.90 MGAM (0.41) ITGB3ITGAVITGA2BGAAMGAM

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
US-20040138284-A1 Indol-3-yl derivatives WIESNER MATTHIAS 2004-07-15 US disclosed
US-6743810-B2 INTEGRIN INHIBITORS; TUMORS, OSTEOPOROSIS, OSTEOLYTIC DISEASES, SUPPRESSING ANGIOGENESIS, ANTITHROMBOTIC MERCK PATENT GMBH (DE) 2004-06-01 US disclosed
US-20030045728-A1 Liberating 3-substituted indole compound from one of its functional derivatives by treatment with a solvolyzing or hydrogenating agent, amidation, saponification, alkylation or acylation, or salt formation MERCK PATENT GMBH (DE) 2003-03-06 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030045728-A1 Liberating 3-substituted indole compound from one of its functional derivatives by treatment with a solvolyzing or hydrogenating agent, amidation, saponification, alkylation or acylation, or salt formation IGF1R, IDO1, ITGB3 ITGB3 3/4885ITGAV 67/4885ITGA2B 81/4885
US-20040138284-A1 Indol-3-yl derivatives ITGB3, ITGB1, IGF1R ITGB3 1/4885ITGAV 35/4885ITGA2B 21/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.