SCHEMBL1016231

SCHEMBL1016231

Cc1c[n+]([O-])ccc1-c1cccc(C(=O)OC(C)(C)C)c1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SLC7A5 Q01650 1/20 0.39
ABL1 P00519 1/20 0.39
RIN1 Q13671 1/20 0.39
CA12 O43570 2/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA9 Q16790 2/20 0.39
CA14 Q9ULX7 1/20 0.39
STAT3 P40763 1/20 0.36
AKR1C3 P42330 1/20 0.35
AKR1C2 P52895 1/20 0.35
ABCB1 P08183 1/20 0.34
ABCG2 Q9UNQ0 1/20 0.34
NR1H4 Q96RI1 1/20 0.34
TP53 P04637 1/20 0.33
POLB P06746 1/20 0.33
HPGD P15428 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL15233371 0.86 SLC7A5 (0.43) SLC7A5CA12CA1CA2CA9
SCHEMBL725348 0.77 SLC7A5 (0.40) SLC7A5ABL1RIN1CA12CA1
SCHEMBL2344130 0.75 SLC7A5 (0.52) SLC7A5CA12CA1CA2CA9
SCHEMBL1016124 0.75 CCNC (0.45) SLC7A5ABCB1ABCG2
SCHEMBL14081941 0.74 MEN1 (0.56) SLC7A5ABL1RIN1CA12CA1
SCHEMBL8111051 0.73 SLC7A5 (0.48) SLC7A5
SCHEMBL12221596 0.72 SLC7A5 (0.41) SLC7A5CA12CA1CA2CA9
SCHEMBL1410040 0.72 KMO (0.55) SLC7A5CA12CA1CA2CA9
SCHEMBL1854635 0.72 DHODH (0.48) SLC7A5CA12CA1CA2CA9
SCHEMBL110296 0.72 SLC7A5 (0.58) SLC7A5CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2980077-B1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMA (US) 2020-05-06 EP disclosed
EP-2980077-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS Vertex Pharmaceuticals Incorporated (US) 2016-02-03 EP disclosed
EP-2615085-B1 Pyridyl derivatives as CFTR modulators VERTEX PHARMA (US) 2015-08-26 EP disclosed
US-8889875-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-18 US disclosed
US-8889875-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-18 US disclosed
US-20130317020-A1 Pyridyl Derivatives as CFTR Modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-28 US disclosed
EP-2271621-B1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMA (US) 2013-11-20 EP disclosed
US-8524910-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 US disclosed
US-8524910-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 US disclosed
EP-2615085-A1 Pyridyl derivatives as CFTR modulators Vertex Pharmaceuticals Incorporated (US) 2013-07-17 EP disclosed
US-20120270869-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-25 US disclosed
US-20120270869-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-25 US disclosed
US-8227615-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICAL INCORPORATED (US) 2012-07-24 US disclosed
US-8227615-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICAL INCORPORATED (US) 2012-07-24 US disclosed
US-8227615-B2 Pyridyl derivatives as CFTR modulators VERTEX PHARMACEUTICAL INCORPORATED (US) 2012-07-24 US disclosed
EP-2271621-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS Vertex Pharmaceuticals Incorporated (US) 2011-01-12 EP disclosed
WO-2009123896-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-08 WO disclosed
US-20090246137-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-01 US disclosed
US-20090246137-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-01 US disclosed
US-20090246137-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-01 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 (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-20090246137-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS CFTR, ABCC4, ABCB1 SLC7A5 738/4885ABL1 3363/4885RIN1 1634/4885
US-20130317020-A1 Pyridyl Derivatives as CFTR Modulators CFTR, ABCC4, ABCB1 SLC7A5 738/4885ABL1 3363/4885RIN1 1634/4885
US-20120270869-A1 PYRIDYL DERIVATIVES AS CFTR MODULATORS CFTR, ABCC4, ABCB1 SLC7A5 738/4885ABL1 3363/4885RIN1 1634/4885

“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.