SCHEMBL558007

SCHEMBL558007

NCC1(c2ccc3c(c2)OCO3)CCCC1

nearest known ligand 0.97

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 18/20 0.97
LMNA P02545 1/20 0.79
SLC6A4 P31645 15/20 0.71
SLC6A2 P23975 3/20 0.53
DPP4 P27487 1/20 0.49

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
SCHEMBL3517809 0.98 SLC6A3 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL13253942 0.83 SLC6A4 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL13253939 0.83 SLC6A4 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL3525151 0.83 SLC6A3 (0.70) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL3523743 0.83 SLC6A4 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL8176455 0.81 SLC6A3 (0.66) SLC6A3LMNASLC6A4
SCHEMBL8804864 0.80 SLC6A3 (0.97) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL3516980 0.78 SLC6A3 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL3519338 0.78 SLC6A3 (1.00) SLC6A3LMNASLC6A4SLC6A2
SCHEMBL8317366 0.76 SLC6A3 (0.60) SLC6A3LMNASLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130012536-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-10 US disclosed
US-20120035179-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2012-02-09 US disclosed
US-20100125090-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-20 US disclosed
US-7598412-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-06 US disclosed
EP-1680411-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CONTAINING CYCLOALKYL OR PYRANYL GROUPS Vertex Pharmaceuticals Incorporated (US) 2006-07-19 EP disclosed
US-20050148648-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2005-07-07 US disclosed
WO-2005035514-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CONTAINING CYCLOALKYL OR PYRANYL GROUPS VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-04-21 WO disclosed
EP-0625507-B1 Urea derivatives and their use as acat inhibitors NISSHIN FLOUR MILLING CO (JP) 1997-07-23 EP disclosed
US-5621010-A ANTIHYPERCHOLESTEROLEMIA AND ANTIATHEROSCLEROSIS NISSHIN FLOUR MILLING CO., LTD. (JP) 1997-04-15 US disclosed
EP-0625507-A2 Urea derivatives and their use as acat inhibitors NISSHIN FLOUR MILLING CO., LTD. (JP) 1994-11-23 EP 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-20050148648-A1 Modulators of ATP-binding cassette transporters ABCB11, ABCB1, ABCC5 SLC6A3 163/4885LMNA 1873/4885SLC6A4 177/4885
US-20130012536-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS ABCB11, ABCB1, ABCC5 SLC6A3 163/4885LMNA 1873/4885SLC6A4 177/4885
US-20100125090-A1 Modulators of ATP-Binding Cassette Transporters ABCB11, ABCB1, ABCC5 SLC6A3 163/4885LMNA 1873/4885SLC6A4 177/4885
US-20120035179-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS ABCB11, ABCB1, ABCC5 SLC6A3 163/4885LMNA 1873/4885SLC6A4 177/4885

“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.