SCHEMBL1014989

SCHEMBL1014989

Cc1cnc(N)nc1-c1ccc(C(=O)OC(C)(C)C)cc1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA9 Q16790 1/20 0.47
CA14 Q9ULX7 1/20 0.47
KMT2A Q03164 1/20 0.39
ABCG2 Q9UNQ0 1/20 0.38
GPR119 Q8TDV5 1/20 0.38
NUDT1 P36639 2/20 0.38
LCK P06239 1/20 0.37
KIT P10721 1/20 0.37
SRC P12931 1/20 0.37
GRM6 O15303 1/20 0.37
DYRK2 Q92630 1/20 0.37
RPS6KA3 P51812 1/20 0.36
HPGDS O60760 1/20 0.36
ADORA2A P29274 1/20 0.36
ADORA1 P30542 1/20 0.36
NEK2 P51955 1/20 0.36

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
SCHEMBL27862737 0.87 ALDH1A1 (0.46) CA12CA1CA2CA9CA14
SCHEMBL1014741 0.85 SLC7A5 (0.41) ABCG2GRM6HPGDSADORA2AADORA1
SCHEMBL28663539 0.81 CA12 (0.49) CA12CA1CA2CA9CA14
SCHEMBL1954339 0.80 CA12 (0.57) CA12CA1CA2CA9CA14
SCHEMBL4045846 0.80 NEK2 (0.48) KMT2AADORA2AADORA1NEK2
SCHEMBL31188364 0.75 CA12 (0.46) CA12CA1CA2CA9CA14
SCHEMBL28655212 0.74 TRPV1 (0.56) CA12CA1CA2CA9CA14
SCHEMBL31188361 0.73 MKNK1 (0.59) CA12CA1CA2CA9CA14
SCHEMBL27862732 0.73 ALDH1A1 (0.45) SRCADORA2AADORA1
SCHEMBL21121007 0.73 KMT2A (0.47) KMT2ALCKRPS6KA3ADORA2AADORA1

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 32 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2271622-B1 Heteroaryl derivatives as CFTR Modulators VERTEX PHARMA (US) 2017-10-04 EP disclosed
US-9751890-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-09-05 US disclosed
US-9751890-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-09-05 US disclosed
US-9751890-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-09-05 US disclosed
US-20170107225-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2017-04-20 US disclosed
US-20170107225-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2017-04-20 US disclosed
US-20170107225-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2017-04-20 US disclosed
US-9504683-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-29 US disclosed
US-9504683-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-29 US disclosed
US-9504683-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-29 US disclosed
US-20130023538-A1 Heteroaryl Derivatives as CFTR Modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-24 US disclosed
US-20130023538-A1 Heteroaryl Derivatives as CFTR Modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-24 US disclosed
US-8299099-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-30 US disclosed
US-8299099-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-30 US disclosed
US-8299099-B2 Heteroaryl derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-30 US disclosed
EP-2271622-A2 HETEROARYL DERIVATIVES AS CFTR MODULATORS Vertex Pharmaceuticals Incorporated (US) 2011-01-12 EP disclosed
WO-2009108657-A2 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-03 WO disclosed
US-20090221597-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2009-09-03 US disclosed
US-20090221597-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2009-09-03 US disclosed
US-20090221597-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED 2009-09-03 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-20170107225-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS CFTR, ABCB1, ABCD3 CA12 4836/4885CA1 4885/4885CA2 3942/4885
US-20130023538-A1 Heteroaryl Derivatives as CFTR Modulators CFTR, ABCB1, ABCD3 CA12 4825/4885CA1 4885/4885CA2 3826/4885
US-20090221597-A1 HETEROARYL DERIVATIVES AS CFTR MODULATORS CFTR, ABCB1, ABCD3 CA12 4825/4885CA1 4885/4885CA2 3826/4885

“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.