SCHEMBL2105121

SCHEMBL2105121

CNC(=O)[C@H]1CCC(N(c2ccsc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C[C@@H]1C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.35
HTT P42858 1/20 0.35
NR1I2 O75469 2/20 0.32
L3MBTL1 Q9Y468 1/20 0.31
RXFP1 Q9HBX9 2/20 0.31
MEN1 O00255 1/20 0.31
PRNP P04156 1/20 0.31
TSHR P16473 1/20 0.31
MAPK10 P53779 1/20 0.31
KMT2A Q03164 1/20 0.31
NPSR1 Q6W5P4 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
SCHEMBL2105123 1.00 ALDH1A1 (0.35) ALDH1A1HTTNR1I2L3MBTL1RXFP1
SCHEMBL2106809 0.81 NR1I2 (0.36) ALDH1A1NR1I2L3MBTL1
SCHEMBL1077272 0.81 NR1I2 (0.36) ALDH1A1NR1I2L3MBTL1
SCHEMBL12949686 0.80 NR1I2 (0.39) ALDH1A1NR1I2L3MBTL1
SCHEMBL2107032 0.77 NR1I2 (0.35) NR1I2
SCHEMBL2107030 0.77 NR1I2 (0.35) NR1I2
SCHEMBL2106171 0.77 NR1I2 (0.34) ALDH1A1NR1I2KMT2ANPSR1
SCHEMBL2106173 0.77 NR1I2 (0.34) ALDH1A1NR1I2KMT2ANPSR1
SCHEMBL14693790 0.72 C5AR1 (0.36) ALDH1A1NR1I2NPSR1
SCHEMBL2107036 0.71 ALDH1A1 (0.42) ALDH1A1HTTL3MBTL1RXFP1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8674118-B2 Compounds and methods for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-18 US disclosed
EP-1879879-B1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC (CA) 2013-03-27 EP disclosed
EP-2546246-A2 Compounds and methods for the treatment or prevention of flavivirus infections Virochem Pharma Inc. (CA) 2013-01-16 EP disclosed
EP-2543664-A1 Compounds and methods for the treatment or prevention of flavivirus infections Virochem Pharma Inc. (CA) 2013-01-09 EP disclosed
US-20120164103-A1 Compounds and Methods for the Treatment or Prevention of Flavivirus Infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-06-28 US disclosed
US-8158675-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-04-17 US disclosed
US-20100093775-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC. (CA) 2010-04-15 US disclosed
US-7569600-B2 Compounds and methods for the treatment of prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2009-08-04 US disclosed
EP-1879879-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Virochem Pharma Inc. (CA) 2008-01-23 EP disclosed
US-20060276533-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2006-12-07 US disclosed
WO-2006119646-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC. (CA) 2006-11-16 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-20120164103-A1 Compounds and Methods for the Treatment or Prevention of Flavivirus Infections ZC3HAV1, YBX1, HAX1 ALDH1A1 693/4885HTT 2328/4885NR1I2 441/4885
US-20100093775-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS ZC3HAV1, YBX1, HAX1 ALDH1A1 693/4885HTT 2328/4885NR1I2 441/4885
US-20060276533-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, YBX1, HAX1 ALDH1A1 693/4885HTT 2328/4885NR1I2 441/4885

“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.