SCHEMBL6166580

SCHEMBL6166580

NCCCOc1ccc2c(C(CC(=O)O)c3ccncc3)c[nH]c2c1

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MGAM O43451 5/20 0.39
GAA P10253 5/20 0.39
SI P14410 5/20 0.39
MGAM2 Q2M2H8 5/20 0.39
POLB P06746 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
HTR1A P08908 2/20 0.36
HTR1D P28221 2/20 0.36
HTR1B P28222 2/20 0.36
FFAR1 O14842 1/20 0.36
SUCNR1 Q9BXA5 1/20 0.35

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
SCHEMBL6166093 0.91 MGAM (0.47) MGAMGAASIMGAM2
SCHEMBL6162981 0.88 MGAM (0.41) MGAMGAASIMGAM2POLB
SCHEMBL6162318 0.83 MGAM (0.37) MGAMGAASIMGAM2
SCHEMBL6698227 0.83 GAA (0.36) MGAMGAASIMGAM2POLB
SCHEMBL6165576 0.82 ITGB3 (0.52)
SCHEMBL7364903 0.81 MGAM (0.44) MGAMGAASIMGAM2
SCHEMBL6164438 0.81 ITGB3 (0.45) MGAMGAASIMGAM2
SCHEMBL6164116 0.81 ITGB3 (0.33) MGAMGAASIMGAM2FFAR1
Hydrochloric Acid SCHEMBL6696707 0.81 MGAM (0.43) MGAMGAASIMGAM2
Trifluoroacetic Acid SCHEMBL6169546 0.80 ITGB3 (0.35) MGAMGAASIMGAM2FFAR1

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.