SCHEMBL893379

SCHEMBL893379

CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CSNK1E P49674 1/20 0.44
ALPI P09923 1/20 0.43
PKM P14618 1/20 0.43
PTGS1 P23219 1/20 0.43
XIAP P98170 1/20 0.43
SLC7A5 Q01650 1/20 0.43
MMP2 P08253 3/20 0.42
SLC15A1 P46059 2/20 0.42
SLC1A3 P43003 1/20 0.41
SLC1A2 P43004 1/20 0.41
SLC1A1 P43005 1/20 0.41
OPRM1 P35372 1/20 0.40
OPRD1 P41143 1/20 0.40
OPRK1 P41145 1/20 0.40
LAP3 P28838 2/20 0.40
ANPEP P15144 2/20 0.40
RNPEP Q9H4A4 2/20 0.40
DNPEP Q9ULA0 2/20 0.40
REN P00797 2/20 0.39
HDAC8 Q9BY41 1/20 0.38

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
SCHEMBL2440803 0.94 OPRK1 (0.45) CSNK1ESLC7A5OPRM1OPRD1OPRK1
SCHEMBL894048 0.86 UGT1A1 (0.44) SLC15A1OPRK1REN
SCHEMBL2438701 0.86 UGT1A1 (0.44) SLC15A1OPRK1REN
SCHEMBL2434389 0.85 MMP12 (0.41) RENHDAC8
SCHEMBL2434993 0.84 TPH1 (0.36) CSNK1ESLC15A1OPRK1REN
SCHEMBL14909570 0.80 ALPI (0.46) ALPIPKMPTGS1XIAPSLC7A5
SCHEMBL272595 0.80 ALPI (0.46) ALPIPKMPTGS1XIAPSLC7A5
SCHEMBL14909569 0.80 ALPI (0.46) ALPIPKMPTGS1XIAPSLC7A5
SCHEMBL2441054 0.79 EPHX1 (0.41) CSNK1EALPIPKMPTGS1XIAP
SCHEMBL18344466 0.79 ALPI (0.43) ALPIPKMPTGS1XIAPSLC7A5

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
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBVIE INC. (US) 2014-08-28 US disclosed
US-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-04-05 US disclosed
EP-1697344-B1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2011-09-28 EP disclosed
US-7834043-B2 Prevent reproduct of aids virus ABBOTT LABORATORIES (US) 2010-11-16 US disclosed
US-20100249181-A1 HIV Protease Inhibiting Compounds ABBOTT LABORATORIES (US) 2010-09-30 US disclosed
US-20050148623-A1 Prevent reproduct of aids virus ABBVIE INC. 2005-07-07 US disclosed
US-20050131017-A1 HIV protease inhibiting compounds ABBOTT LABORATORIES 2005-06-16 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 (5 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-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CSNK1E 1412/4885ALPI 186/4885PKM 1421/4885
US-20050148623-A1 Prevent reproduct of aids virus SERPINB1, PRSS1, SERPINA3 CSNK1E 3696/4885ALPI 1686/4885PKM 2849/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP CSNK1E 1502/4885ALPI 1220/4885PKM 2793/4885
US-20100249181-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP CSNK1E 1502/4885ALPI 1220/4885PKM 2793/4885
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CSNK1E 1412/4885ALPI 186/4885PKM 1421/4885

“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.