SCHEMBL6694049

SCHEMBL6694049

N=C(N)NCCCCOc1ccc2c(C(CC(=O)O)c3ccccc3)c[nH]c2c1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MGAM O43451 4/20 0.41
GAA P10253 4/20 0.41
SI P14410 4/20 0.41
MGAM2 Q2M2H8 4/20 0.41
MTNR1A P48039 6/20 0.39
MTNR1B P49286 6/20 0.39
ITGB3 P05106 2/20 0.39
ITGA2B P08514 2/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
HAT1 O14929 1/20 0.38
EP300 Q09472 1/20 0.38
LTA4H P09960 1/20 0.37
PLA2G2A P14555 1/20 0.37

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
SCHEMBL6161712 0.97 MGAM (0.42) MGAMGAASIMGAM2MTNR1A
Trifluoroacetic Acid SCHEMBL6694022 0.95 MTNR1A (0.38) MGAMGAASIMGAM2MTNR1A
Trifluoroacetic Acid SCHEMBL6701408 0.93 MTNR1A (0.39) MGAMGAASIMGAM2MTNR1A
SCHEMBL6694026 0.87 MTNR1A (0.37) MGAMGAASIMGAM2MTNR1A
SCHEMBL6701411 0.85 MTNR1A (0.38) MGAMGAASIMGAM2MTNR1A
SCHEMBL6166093 0.84 MGAM (0.47) MGAMGAASIMGAM2
SCHEMBL3052806 0.82 ITGB3 (0.54) ITGB3ITGA2B
SCHEMBL6164206 0.80 ITGB3 (0.45) MGAMGAASIMGAM2MTNR1A
SCHEMBL852998 0.79 MGAM (0.43) MGAMGAASIMGAM2MTNR1A
SCHEMBL6696183 0.79 ITGB3 (0.45) MGAMGAASIMGAM2ITGB3

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 5 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
EP-1254133-A2 INDOL-3-YL DERIVATIVES MERCK PATENT GmbH (DE) 2002-11-06 EP disclosed
WO-2001058893-A2 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2001-08-16 WO 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 MGAM 811/4885GAA 3469/4885SI 121/4885
US-20040138284-A1 Indol-3-yl derivatives ITGB3, ITGB1, IGF1R MGAM 1542/4885GAA 3882/4885SI 918/4885

“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.