SCHEMBL10124744

SCHEMBL10124744

CC(C)(C)OC(=O)Nc1ncc(C(N[S@@+]([O-])C(C)(C)C)c2ccc(F)cc2Cl)s1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
LCK P06239 4/20 0.35
P2RY2 P41231 1/20 0.34
CCNE1 P24864 1/20 0.34
CDK2 P24941 1/20 0.34
CDK5 Q00535 1/20 0.34
KDM4D Q6B0I6 1/20 0.34
AAK1 Q2M2I8 3/20 0.33
FFAR2 O15552 2/20 0.32
RORC P51449 3/20 0.32
S1PR3 Q99500 1/20 0.32
CDK9 P50750 1/20 0.32
MDM2 Q00987 1/20 0.31

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
SCHEMBL1926160 1.00 LCK (0.35) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL10125058 1.00 LCK (0.35) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL1691316 1.00 LCK (0.35) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL16681690 1.00 LCK (0.35) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL1691012 1.00 LCK (0.35) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL1690728 0.89 FFAR2 (0.34) CCNE1CDK2CDK5FFAR2CDK9
SCHEMBL1924303 0.89 CCNE1 (0.41) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL12361180 0.89 CCNE1 (0.41) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL1924827 0.89 CCNE1 (0.41) LCKP2RY2CCNE1CDK2CDK5
SCHEMBL12377347 0.89 CCNE1 (0.33) CCNE1CDK2CDK5FFAR2MDM2

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
US-20170174675-A9 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED 2017-06-22 US disclosed
US-20160237079-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMA (US) 2016-08-18 US disclosed
US-9351962-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-05-31 US disclosed
US-20150126566-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED 2015-05-07 US disclosed
US-8962856-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-02-24 US disclosed
US-20140121381-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-05-01 US disclosed
US-20120010257-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-12 US disclosed
EP-1912983-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2011-06-08 EP disclosed
US-20080161371-A1 Modulators of cystic fibrosis transmembrane conductance regulator FIRST-CITIZENS BANK & TRUST COMPANY 2008-07-03 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 (6 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-20170174675-A9 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885
US-20120010257-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885
US-20150126566-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885
US-20140121381-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885
US-20160237079-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885
US-20080161371-A1 Modulators of cystic fibrosis transmembrane conductance regulator CFTR, SCNN1G, SCNN1B LCK 3918/4885P2RY2 80/4885CCNE1 4809/4885

“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.