SCHEMBL1436039

SCHEMBL1436039

C[C@@H](COc1ccc2ccccc2c1)NC(=O)OC(C)(C)C

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RECQL P46063 1/20 0.49
PTPN1 P18031 1/20 0.48
CTSB P07858 1/20 0.48
CTSS P25774 1/20 0.48
CTSK P43235 1/20 0.48
GABRB1 P18505 1/20 0.48
GABRB2 P47870 1/20 0.48
MTNR1A P48039 6/20 0.48
MTNR1B P49286 6/20 0.48
RAB9A P51151 2/20 0.47
PTPN7 P35236 1/20 0.44
MEN1 O00255 1/20 0.44
PPARG P37231 1/20 0.44
HTT P42858 1/20 0.44
KMT2A Q03164 1/20 0.44
NCOA2 Q15596 1/20 0.44
NCOA1 Q15788 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
NR2E3 Q9Y5X4 1/20 0.44
NCOR2 Q9Y618 1/20 0.44

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
SCHEMBL1436042 1.00 RECQL (0.49) RECQLPTPN1CTSBCTSSCTSK
SCHEMBL30241501 0.85 MTNR1A (0.66) CTSSCTSKMTNR1AMTNR1B
SCHEMBL507001 0.85 MTNR1A (0.66) CTSSCTSKMTNR1AMTNR1B
SCHEMBL507002 0.85 MTNR1A (0.66) CTSSCTSKMTNR1AMTNR1B
SCHEMBL17491921 0.85 PTPN1 (0.59) PTPN1CTSBCTSSCTSKGABRB1
SCHEMBL17491924 0.85 PTPN1 (0.59) PTPN1CTSBCTSSCTSKGABRB1
SCHEMBL17492038 0.84 RECQL (0.52) RECQLPTPN1CTSBCTSSCTSK
SCHEMBL17492036 0.84 RECQL (0.52) RECQLPTPN1CTSBCTSSCTSK
SCHEMBL19788404 0.82 AAK1 (0.44) MTNR1AMTNR1B
SCHEMBL27895372 0.81 MTNR1A (0.49) CTSSCTSKMTNR1AMTNR1BMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP disclosed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US disclosed
US-7314884-B2 non-insulin dependent diabetes mellitus, and impaired glucose tolerance; dipeptidyl peptidase IV (DPP-IV) inhibitors eg (2S)-1-{[(1S)-2-(5-cyano-2-methyl-indol-1-yl)-1-methyl-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile HOFFMANN-LA ROCHE INC. (US) 2008-01-01 US disclosed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US disclosed
US-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 US disclosed
US-6861440-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-03-01 US disclosed
EP-1441719-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-04 EP disclosed
US-20030130281-A1 DPP IV inhibitors HOFFMAN-LA ROCHE INC. 2003-07-10 US disclosed
WO-2003037327-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA-ROCHE AG (CH) 2003-05-08 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 (3 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-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 RECQL 1140/4885PTPN1 42/4885CTSB 2287/4885
US-20030130281-A1 DPP IV inhibitors DPP4, DPP3, DPP7 RECQL 1554/4885PTPN1 20/4885CTSB 2776/4885
US-20050096348-A1 DPP IV inhibitors DPP4, DPP3, DPP7 RECQL 1140/4885PTPN1 42/4885CTSB 2287/4885

“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.