SCHEMBL1690757

SCHEMBL1690757

CC(C)(C)[S@@+]([O-])N[C@H](c1cnc(N)s1)c1ccc(Cl)cc1F

nearest known ligand 0.32

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.32
S1PR3 Q99500 4/20 0.31
S1PR1 P21453 2/20 0.31
HDAC3 O15379 1/20 0.31
HDAC1 Q13547 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31
PTGER3 P43115 1/20 0.31
CYP3A4 P08684 2/20 0.31
CYP3A5 P20815 2/20 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
SCHEMBL1690755 1.00 KCNH2 (0.32) KCNH2S1PR3S1PR1HDAC3HDAC1
SCHEMBL1690761 1.00 KCNH2 (0.32) KCNH2S1PR3S1PR1HDAC3HDAC1
SCHEMBL16678115 0.85 MDM2 (0.34) PTGER3
SCHEMBL1691110 0.85 MDM2 (0.34) PTGER3
SCHEMBL1691107 0.85 MDM2 (0.34) PTGER3
SCHEMBL1690724 0.85 MDM2 (0.34) PTGER3
SCHEMBL1690721 0.85 MDM2 (0.34) PTGER3
SCHEMBL1690725 0.85 MDM2 (0.34) PTGER3
SCHEMBL16678081 0.82 FFAR2 (0.38) S1PR3S1PR1
SCHEMBL1690787 0.81 S1PR3 (0.35) S1PR3S1PR1HDAC3HDAC1HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9856248-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-01-02 US disclosed
US-20170174675-A9 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED 2017-06-22 US disclosed
US-20170174675-A9 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED 2017-06-22 US disclosed
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-20160237079-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMA (US) 2016-08-18 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-9351962-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-05-31 US disclosed
US-9351962-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-05-31 US disclosed
US-20120010257-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-12 US disclosed
US-7999113-B2 Such as 1-(benzo[d][1,3]dioxol-6-yl)-n-(5-((2-chlorophenyl)(3-hydroxypyrrolidin-1-yl)methyl)thiazol-2-yl)cyclopropanecarboxamide; genetic disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-16 US disclosed
US-7999113-B2 Such as 1-(benzo[d][1,3]dioxol-6-yl)-n-(5-((2-chlorophenyl)(3-hydroxypyrrolidin-1-yl)methyl)thiazol-2-yl)cyclopropanecarboxamide; genetic disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-16 US disclosed
US-7999113-B2 Such as 1-(benzo[d][1,3]dioxol-6-yl)-n-(5-((2-chlorophenyl)(3-hydroxypyrrolidin-1-yl)methyl)thiazol-2-yl)cyclopropanecarboxamide; genetic disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-16 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
US-20080161371-A1 Modulators of cystic fibrosis transmembrane conductance regulator FIRST-CITIZENS BANK & TRUST COMPANY 2008-07-03 US disclosed
US-20080161371-A1 Modulators of cystic fibrosis transmembrane conductance regulator FIRST-CITIZENS BANK & TRUST COMPANY 2008-07-03 US disclosed
EP-1912983-A2 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR Vertex Pharmaceuticals, Inc. (US) 2008-04-23 EP disclosed
WO-2007021982-A2 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-02-22 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 (4 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 KCNH2 323/4885S1PR3 585/4885S1PR1 690/4885
US-20120010257-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, SCNN1G, SCNN1B KCNH2 323/4885S1PR3 585/4885S1PR1 690/4885
US-20160237079-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator CFTR, SCNN1G, SCNN1B KCNH2 323/4885S1PR3 585/4885S1PR1 690/4885
US-20080161371-A1 Modulators of cystic fibrosis transmembrane conductance regulator CFTR, SCNN1G, SCNN1B KCNH2 323/4885S1PR3 585/4885S1PR1 690/4885

“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.