SCHEMBL998915

SCHEMBL998915

Cc1ccc(/C=C/C(=O)OC(C)(C)C)cn1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.42
CA1 P00915 2/20 0.42
CA2 P00918 2/20 0.42
CA7 P43166 2/20 0.42
CA9 Q16790 2/20 0.42
CA14 Q9ULX7 2/20 0.42
ESR1 P03372 1/20 0.40
PADI4 Q9UM07 1/20 0.40
P4HTM Q9NXG6 1/20 0.40
TTR P02766 1/20 0.39
DPP4 P27487 1/20 0.39
KDM4E B2RXH2 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
NR1H4 Q96RI1 4/20 0.39
CYP3A4 P08684 2/20 0.39
LMNA P02545 1/20 0.39
HTT P42858 1/20 0.39
NR1I2 O75469 1/20 0.39
PGR P06401 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
SCHEMBL998917 1.00 CA12 (0.42) CA12CA1CA2CA7CA9
SCHEMBL7936748 0.84 MET (0.47) CA12CA1CA2CA7CA9
SCHEMBL15278590 0.84 ESR1 (0.40) CA12CA1CA2CA7CA9
SCHEMBL1768856 0.84 MET (0.47) CA12CA1CA2CA7CA9
SCHEMBL27697280 0.84 NFE2L2 (0.43) CA12CA1CA2CA7CA9
SCHEMBL1806220 0.84 NFE2L2 (0.43) CA12CA1CA2CA7CA9
SCHEMBL7397047 0.83 CA12 (0.57) CA12CA1CA2CA7CA9
SCHEMBL20153464 0.83 KDM4E (0.38) CA12CA1CA2CA7CA9
SCHEMBL439860 0.83 CA12 (0.57) CA12CA1CA2CA7CA9
SCHEMBL7014079 0.82 NPC1 (0.48) ESR1KDM4EKMT2ASMN1; SMN2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2136639-B1 PYRID-2-YL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF EVOTEC AG (DE) 2016-03-09 EP disclosed
US-8653091-B2 Pyrid-2yl fused heterocyclic compounds, and compositions and uses thereof EVOTEC AG (DE) 2014-02-18 US disclosed
EP-2139334-B1 2-CYANOPHENYL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF EVOTEC AG (DE) 2013-07-03 EP disclosed
US-20120149700-A1 2-CYANOPHENYL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSTIONS AND USES THEREOF WEI ZHI-LIANG (US) 2012-06-14 US disclosed
US-8076345-B2 2-cyanophenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine compounds, compositions and uses thereof EVOTEC AG (DE) 2011-12-13 US disclosed
US-20110009432-A1 PYRID-2YL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF EVOTEC AG (DE) 2011-01-13 US disclosed
EP-2139334-A1 2-CYANOPHENYL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF Renovis, Inc. (US) 2010-01-06 EP disclosed
EP-2136639-A1 PYRID-2-YL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF Renovis, Inc. (US) 2009-12-30 EP disclosed
US-20080275037-A1 2-Cyanophenyl fused heterocyclic compounds, and compositions and uses thereof EVOTEC AG (DE) 2008-11-06 US disclosed
WO-2008130481-A1 2-CYANOPHENYL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF RENOVIS, INC. (US) 2008-10-30 WO disclosed
WO-2008123963-A1 PYRID-2-YL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF RENOVIS, INC. (US) 2008-10-16 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-20110009432-A1 PYRID-2YL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSITIONS AND USES THEREOF IL1B, C5, HTR2C CA12 4663/4885CA1 2445/4885CA2 3931/4885
US-20120149700-A1 2-CYANOPHENYL FUSED HETEROCYCLIC COMPOUNDS, AND COMPOSTIONS AND USES THEREOF IL1B, IL1A, CRHR1 CA12 1545/4885CA1 177/4885CA2 810/4885
US-20080275037-A1 2-Cyanophenyl fused heterocyclic compounds, and compositions and uses thereof CNR2, CNR1, CBR1 CA12 2353/4885CA1 685/4885CA2 1305/4885

“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.