SCHEMBL1054142

SCHEMBL1054142

C[C@H](NCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C1CCCCC1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
REN P00797 3/20 0.39
CTSS P25774 2/20 0.39
CTSK P43235 2/20 0.39
MMP1 P03956 2/20 0.36
MMP9 P14780 2/20 0.36
MMP14 P50281 2/20 0.36
KMT2A Q03164 1/20 0.36
HDAC4 P56524 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC6 Q9UBN7 1/20 0.35
MMP2 P08253 1/20 0.35
MMP3 P08254 1/20 0.35
EPHX1 P07099 1/20 0.34
LTA4H P09960 1/20 0.34
AAK1 Q2M2I8 1/20 0.33
BTK Q06187 1/20 0.33
GAA P10253 1/20 0.33
EPHX2 P34913 1/20 0.33
PYGL P06737 2/20 0.32

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
SCHEMBL27821171 1.00 REN (0.39) RENCTSSCTSKMMP1MMP9
SCHEMBL1251753 0.82 KMT2A (0.49) RENCTSSCTSKKMT2AHDAC4
SCHEMBL28024551 0.82 KMT2A (0.49) RENCTSSCTSKKMT2AHDAC4
SCHEMBL1251750 0.82 KMT2A (0.49) RENCTSSCTSKKMT2AHDAC4
SCHEMBL1163035 0.79 MMP13 (0.35) CTSSCTSKMMP1MMP9KMT2A
SCHEMBL5090525 0.79 MME (0.39) CTSSCTSKKMT2ALTA4HGAA
SCHEMBL23005710 0.76 CTSS (0.47) RENCTSSCTSKMMP1KMT2A
SCHEMBL22125910 0.76 CTSS (0.47) RENCTSSCTSKMMP1KMT2A
SCHEMBL22285128 0.76 CTSS (0.47) RENCTSSCTSKMMP1KMT2A
SCHEMBL22285129 0.76 CTSS (0.47) RENCTSSCTSKMMP1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2537846-B1 Intermediate compounds for preparing SMAC peptidomimetics NOVARTIS AG (CH) 2015-09-16 EP disclosed
EP-2102229-B1 PYRROLYDINE DERIVATIVES AS IAP INHIBITORS NOVARTIS AG (CH) 2014-03-26 EP disclosed
US-20140004101-A1 SMAC PEPTIDOMETICS USEFUL AS IAP INHIBITORS NOVARTIS AG (CH) 2014-01-02 US disclosed
US-8552003-B2 (S)-N-((S)-1-cyclohexyl-2-{(S)-2-[4-4-(4-fluorobenzoyl)-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl)-2-methylamino-propionamide, or pharmaceutically acceptable salts thereof and their uses NOVARTIS AG (CH) 2013-10-08 US disclosed
US-8546336-B2 SMAC peptidometics useful as IAP inhibitors NOVARTIS AG (CH) 2013-10-01 US disclosed
EP-2051990-B1 SMAC PEPTIDOMIMETICS USEFUL AS IAP INHIBITORS NOVARTIS AG (CH) 2013-02-06 EP disclosed
US-20130005663-A1 SMAC PEPTIDOMETICS USEFUL AS IAP INHIBITORS NOVARTIS AG (CH) 2013-01-03 US disclosed
EP-2537850-A1 Organic compounds Novartis AG (CH) 2012-12-26 EP disclosed
EP-2537846-A1 Organic compounds Novartis AG (CH) 2012-12-26 EP disclosed
US-8044209-B2 Pyrrolydine derivatives as IAP inhibitors NOVARTIS AG (CH) 2011-10-25 US disclosed
US-20110065726-A1 Organic Compounds NORVARTIS AG 2011-03-17 US disclosed
US-20110015232-A1 Pyrrolydine Derivatives as IAP Inhibitors NOVARTIS AG 2011-01-20 US disclosed
EP-2102229-A1 PYRROLYDINE DERIVATIVES AS IAP INHIBITORS Novartis AG (CH) 2009-09-23 EP disclosed
WO-2008045905-A1 PYRROLYDINE DERIVATIVES AS IAP INHIBITORS NOVARTIS AG (CH) 2008-04-17 WO disclosed
WO-2006107963-A2 PROCESS FOR PREPARING DIPEPTIDE AMIDES NOVARTIS AG (CH) 2006-10-12 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 (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-20110065726-A1 Organic Compounds VHL, SLCO2B1, SLCO2A1 REN 709/4885CTSS 2553/4885CTSK 3178/4885
US-20130005663-A1 SMAC PEPTIDOMETICS USEFUL AS IAP INHIBITORS BIRC5, BIRC2, BIRC7 REN 2867/4885CTSS 2909/4885CTSK 2921/4885
US-20140004101-A1 SMAC PEPTIDOMETICS USEFUL AS IAP INHIBITORS BIRC5, BIRC2, BIRC7 REN 2867/4885CTSS 2909/4885CTSK 2921/4885
US-20110015232-A1 Pyrrolydine Derivatives as IAP Inhibitors XIAP, BIRC5, BIRC3 REN 2137/4885CTSS 1851/4885CTSK 1358/4885

“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.