SCHEMBL3676643

SCHEMBL3676643

CCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALPL P05186 1/20 0.46
AAK1 Q2M2I8 1/20 0.42
DGAT1 O75907 2/20 0.41
GSK3A P49840 1/20 0.40
GSK3B P49841 1/20 0.40
LPL P06858 6/20 0.37
LIPG Q9Y5X9 6/20 0.37
PDGFRB P09619 2/20 0.35
KDR P35968 2/20 0.35
HIF1A Q16665 1/20 0.34
FFAR1 O14842 1/20 0.34
SNCA P37840 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA9 Q16790 1/20 0.33
UCHL1 P09936 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
SCHEMBL15056968 0.87 AAK1 (0.44) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL18759846 0.84 ALPL (0.41) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL455653 0.84 ALPL (0.46) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL15559149 0.83 ALPL (0.43) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL17450629 0.82 DGAT1 (0.47) ALPLAAK1DGAT1LPLLIPG
SCHEMBL3515303 0.81 AAK1 (0.44) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL29555798 0.80 ALPL (0.46) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL3668559 0.80 ALPL (0.46) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL29504617 0.80 ALPL (0.46) ALPLAAK1DGAT1GSK3AGSK3B
SCHEMBL17427758 0.80 GSK3A (0.43) ALPLAAK1DGAT1GSK3AGSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2789606-B1 Modulators of CFTR VERTEX PHARMA (US) 2017-11-15 EP disclosed
US-9725440-B2 Modulators of CFTR VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-08-08 US disclosed
US-20170137420-A1 PYRIDINO[1,2-A]PYRIMIDONE ANALOGUE USED AS P13K INHIBITOR CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD. (CN) 2017-05-18 US disclosed
US-20150166516-A1 MODULATORS OF CFTR VERTEX PHARMACEUTICALS (SAN DIEGO) LLC 2015-06-18 US disclosed
US-8969386-B2 Modulators of CFTR VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-03-03 US disclosed
US-20150031708-A1 MODULATORS OF CFTR VERTEX PHARMACEUTICALS INCORPORATED 2015-01-29 US disclosed
EP-2789606-A1 Modulators of CFTR Vertex Pharmaceuticals Incorporated (US) 2014-10-15 EP disclosed
EP-2164840-A2 MODULATORS OF CFTR Vertex Pharmaceuticals Incorporated (US) 2010-03-24 EP disclosed
WO-2008141119-A2 MODULATORS OF CFTR VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-11-20 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-20150166516-A1 MODULATORS OF CFTR CFTR, ABCB1, ABCC4 ALPL 4628/4885AAK1 3414/4885DGAT1 1001/4885
US-20170137420-A1 PYRIDINO[1,2-A]PYRIMIDONE ANALOGUE USED AS P13K INHIBITOR PIK3CA, PIK3CD, PIP5K1B ALPL 4584/4885AAK1 292/4885DGAT1 4370/4885
US-20150031708-A1 MODULATORS OF CFTR CFTR, ABCB1, ABCC4 ALPL 4628/4885AAK1 3414/4885DGAT1 1001/4885

“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.