SCHEMBL3959617

SCHEMBL3959617

CCOC(=O)C(CC(=O)O)(Cc1ccc(C(C)(C)C)cc1)C(=O)OCC

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.47
LMNA P02545 2/20 0.47
SLC13A5 Q86YT5 2/20 0.46
MMP8 P22894 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.43
MAPT P10636 1/20 0.43
PTPN1 P18031 3/20 0.43
PTPRB P23467 2/20 0.43
ACP1 P24666 1/20 0.43
RECQL P46063 1/20 0.42
PTPRC P08575 1/20 0.40
NR4A2 P43354 1/20 0.40
RXRA P19793 1/20 0.40
RXRB P28702 1/20 0.40
TP53 P04637 1/20 0.39
NR1H4 Q96RI1 3/20 0.39
EPHX2 P34913 2/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
MEN1 O00255 1/20 0.39

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
SCHEMBL20521928 0.90 LMNA (0.48) ALDH1A1LMNAMMP8SMN1; SMN2MAPT
SCHEMBL3959672 0.83 PTPN1 (0.51) ALDH1A1LMNAMMP8SMN1; SMN2MAPT
SCHEMBL8920728 0.81 ALDH1A1 (0.45) ALDH1A1LMNAMMP8MAPTPTPN1
SCHEMBL3278323 0.80 ALDH1A1 (0.47) ALDH1A1LMNAMMP8SMN1; SMN2PTPN1
SCHEMBL5802443 0.79 MMP8 (0.57) ALDH1A1LMNASLC13A5MMP8SMN1; SMN2
SCHEMBL29277101 0.79 SMN1; SMN2 (0.47) ALDH1A1LMNAMMP8SMN1; SMN2MAPT
SCHEMBL3278579 0.79 ALDH1A1 (0.49) ALDH1A1LMNAMMP8SMN1; SMN2PTPN1
SCHEMBL3309786 0.77 ALDH1A1 (0.44) ALDH1A1LMNAMMP8SMN1; SMN2MAPT
SCHEMBL3308215 0.77 ALDH1A1 (0.44) ALDH1A1LMNAMMP8SMN1; SMN2PTPN1
SCHEMBL10560373 0.77 MAPT (0.45) ALDH1A1LMNAMMP8SMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2079690-A2 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2009-07-22 EP claimed
WO-2008038251-A2 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-04-03 WO claimed
EP-2079690-A2 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2009-07-22 EP disclosed
US-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2009-06-25 US disclosed
US-7498325-B2 Modified amino acids, pharmaceuticals containing these compounds and method for their production KARL THOMAS GMBH (DE) 2009-03-03 US disclosed
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP disclosed
WO-2008038251-A2 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-04-03 WO disclosed
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2004-10-28 US disclosed
EP-1440976-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-28 EP disclosed
EP-0927192-B1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2004-05-12 EP disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 US disclosed
US-6344449-B1 HEADACHE AND MORPHINE DEPENDENCE DR. KARL THOMAE GMBH (DE) 2002-02-05 US disclosed
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2001-11-01 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 (4 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-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, CHRM1, SRMS ALDH1A1 2929/4885LMNA 1992/4885SLC13A5 95/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 ALDH1A1 2196/4885LMNA 2240/4885SLC13A5 133/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS ALDH1A1 1704/4885LMNA 2510/4885SLC13A5 59/4885
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 ALDH1A1 2196/4885LMNA 2240/4885SLC13A5 133/4885

“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.