SCHEMBL6701439

SCHEMBL6701439

O=C(CC(c1ccccc1)c1c[nH]c2cc(OCCCNC3=NCCN3)ccc12)OC(=O)C(F)(F)F

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 8/20 0.39
ITGAV P06756 8/20 0.39
ITGB5 P18084 2/20 0.39
ITGB6 P18564 1/20 0.39
NR1H2 P55055 1/20 0.36
NR1H3 Q13133 1/20 0.36
WDR5 P61964 1/20 0.36
MGAM O43451 4/20 0.35
GAA P10253 4/20 0.35
SI P14410 4/20 0.35
MGAM2 Q2M2H8 4/20 0.35
HAT1 O14929 1/20 0.34
EP300 Q09472 1/20 0.34
ITGA2B P08514 4/20 0.34
MTNR1A P48039 1/20 0.34
MTNR1B P49286 1/20 0.34

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
SCHEMBL6695260 0.98 ITGB3 (0.38) ITGB3ITGAVITGB5ITGB6NR1H2
SCHEMBL6692546 0.94 ITGB3 (0.39) ITGB3ITGAVITGB5ITGB6NR1H2
Trifluoroacetic Acid SCHEMBL6162244 0.91 ITGB3 (0.43) ITGB3ITGAVITGB5ITGB6NR1H2
SCHEMBL6163068 0.90 ITGB3 (0.45) ITGB3ITGAVITGB5ITGB6WDR5
Trifluoroacetic Acid SCHEMBL6695255 0.89 ITGB3 (0.42) ITGB3ITGAVITGB5ITGB6NR1H2
SCHEMBL6696183 0.87 ITGB3 (0.45) ITGB3ITGAVITGB5ITGB6WDR5
SCHEMBL6702745 0.87 MGAM (0.35) ITGB3ITGAVITGB5ITGB6NR1H2
SCHEMBL6829837 0.86 ITGB3 (0.47) ITGB3ITGAVITGB5ITGB6ITGA2B
SCHEMBL6698570 0.85 MGAM (0.38) ITGB3ITGAVITGB5ITGB6NR1H2
SCHEMBL7370350 0.85 ITGB3 (0.43) ITGB3ITGAVITGB5ITGB6MGAM

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 67/4885ITGB5 32/4885
US-20040138284-A1 Indol-3-yl derivatives ITGB3, ITGB1, IGF1R ITGB3 1/4885ITGAV 35/4885ITGB5 15/4885

“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.