SCHEMBL6162618

SCHEMBL6162618

CCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCCCO)ccc12

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MGAM O43451 11/20 0.45
GAA P10253 11/20 0.45
SI P14410 11/20 0.45
MGAM2 Q2M2H8 11/20 0.45
PRKAB2 O43741 1/20 0.40
PRKAG1 P54619 1/20 0.40
PRKAA2 P54646 1/20 0.40
PRKAA1 Q13131 1/20 0.40
PRKAG3 Q9UGI9 1/20 0.40
PRKAG2 Q9UGJ0 1/20 0.40
PRKAB1 Q9Y478 1/20 0.40
ALDH1A1 P00352 1/20 0.38
HPGD P15428 1/20 0.38
MDH2 P40926 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL6165742 0.97 MGAM (0.44) MGAMGAASIMGAM2PRKAB2
SCHEMBL7364903 0.91 MGAM (0.44) MGAMGAASIMGAM2
Hydrochloric Acid SCHEMBL6696707 0.90 MGAM (0.43) MGAMGAASIMGAM2
SCHEMBL6164752 0.88 GAA (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL852763 0.87 MGAM (0.45) MGAMGAASIMGAM2
SCHEMBL6163716 0.86 MGAM (0.40) MGAMGAASIMGAM2
SCHEMBL6162111 0.86 ALDH1A1 (0.48) MGAMGAASIMGAM2ALDH1A1
SCHEMBL6165614 0.85 ITGB3 (0.49) MGAMGAASIMGAM2
SCHEMBL6162205 0.84 ITGB3 (0.46) MGAMGAASIMGAM2
SCHEMBL6165316 0.84 MGAM (0.41) MGAMGAASIMGAM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1254133-B9 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2005-09-07 EP disclosed
EP-1254133-B1 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2005-04-20 EP disclosed
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.