SCHEMBL3813291

SCHEMBL3813291

CCC(C)c1ccc(NC(C(=O)O)c2ccc(CSCc3ccco3)o2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 7/20 0.46
RAB9A P51151 7/20 0.46
ALDH1A1 P00352 7/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
TSHR P16473 3/20 0.39
MAPT P10636 4/20 0.38
POLB P06746 3/20 0.38
HSD17B10 Q99714 2/20 0.38
USP2 O75604 1/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
LMNA P02545 1/20 0.38
L3MBTL1 Q9Y468 2/20 0.36
NPSR1 Q6W5P4 1/20 0.34
NFKB1 P19838 1/20 0.34
NFKB2 Q00653 1/20 0.34
RELA Q04206 1/20 0.34
HSP90AA1 P07900 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
HPGD P15428 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
SCHEMBL3808032 0.85 TSHR (0.43) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3807930 0.84 TSHR (0.40) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3809724 0.84 TSHR (0.47) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3813294 0.82 NPC1 (0.46) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3811833 0.79 MAPT (0.52) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3810346 0.78 TSHR (0.41) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL28747879 0.78 NPC1 (0.47) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3811895 0.78 MAPT (0.45) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL28747882 0.77 MAPT (0.41) NPC1RAB9AALDH1A1SMN1; SMN2TSHR
SCHEMBL3807467 0.77 ALDH1A1 (0.46) NPC1RAB9AALDH1A1SMN1; SMN2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1341786-B9 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2009-08-05 EP claimed
EP-1341786-B1 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2008-12-24 EP claimed
US-6797712-B2 Substituted amino-furan-2-yl-acetic acid and amino-thien-2-yl-acetic acid derivatives and their use in the treatment of migraine and pain GRUENENTHAL GMBH (DE) 2004-09-28 US claimed
US-20040030156-A1 Substituted amino-furan-2-yl-acetic acid and amino-thien-2-yl-acetic acid derivatives and their use in the treatment of migraine and pain GRUENENTHAL GMBH (DE) 2004-02-12 US claimed
EP-1341786-B9 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2009-08-05 EP disclosed
EP-1341786-B1 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2008-12-24 EP disclosed
US-6797712-B2 Substituted amino-furan-2-yl-acetic acid and amino-thien-2-yl-acetic acid derivatives and their use in the treatment of migraine and pain GRUENENTHAL GMBH (DE) 2004-09-28 US disclosed
US-20040030156-A1 Substituted amino-furan-2-yl-acetic acid and amino-thien-2-yl-acetic acid derivatives and their use in the treatment of migraine and pain GRUENENTHAL GMBH (DE) 2004-02-12 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 (1 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-20040030156-A1 Substituted amino-furan-2-yl-acetic acid and amino-thien-2-yl-acetic acid derivatives and their use in the treatment of migraine and pain AADAT, TRPA1, CACNA1I NPC1 3272/4885RAB9A 2901/4885ALDH1A1 601/4885

“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.