SCHEMBL325133

SCHEMBL325133

COCCN1CCCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O

nearest known ligand 0.46

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 2/20 0.46
CYP2E1 P05181 1/20 0.38
MMP1 P03956 6/20 0.37
MMP3 P08254 6/20 0.37
L3MBTL1 Q9Y468 1/20 0.32
SRC P12931 1/20 0.31
GRM5 P41594 1/20 0.30

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
SCHEMBL326302 0.97 NR1I2 (0.43) NR1I2CYP2E1MMP1MMP3SRC
SCHEMBL10265702 0.94 NR1I2 (0.41) NR1I2CYP2E1MMP1MMP3
SCHEMBL15123959 0.94 NR1I2 (0.41) NR1I2CYP2E1MMP1MMP3
SCHEMBL319177 0.91 MMP1 (0.40) NR1I2CYP2E1MMP1MMP3SRC
SCHEMBL15132484 0.91 MMP1 (0.40) NR1I2CYP2E1MMP1MMP3SRC
SCHEMBL326037 0.88 NR1I2 (0.38) NR1I2CYP2E1MMP1MMP3
SCHEMBL325933 0.88 NR1I2 (0.47) NR1I2CYP2E1L3MBTL1
SCHEMBL15130684 0.86 NR1I2 (0.41) NR1I2CYP2E1MMP1MMP3
SCHEMBL324459 0.85 NR1I2 (0.44) NR1I2CYP2E1L3MBTL1SRC
SCHEMBL324981 0.85 NR1I2 (0.45) NR1I2CYP2E1SRC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-25 US disclosed
EP-2585447-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Vertex Pharmaceuticals Incorporated (US) 2013-05-01 EP disclosed
WO-2012006055-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-12 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 (1 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-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS SLC10A1, ACE, CEL NR1I2 1500/4885CYP2E1 1027/4885MMP1 706/4885

“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.