SCHEMBL2106173

SCHEMBL2106173

COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccsc2C(=O)O)CC1

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 2/20 0.34
ALDH1A1 P00352 3/20 0.33
ADORA3 P0DMS8 1/20 0.32
KIF11 P52732 1/20 0.32
KMT2A Q03164 2/20 0.31
HPGD P15428 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
OPRM1 P35372 2/20 0.30
LPAR1 Q92633 1/20 0.30
LPAR5 Q9H1C0 1/20 0.30
CYP2E1 P05181 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
SCHEMBL2106171 1.00 NR1I2 (0.34) NR1I2ALDH1A1ADORA3KIF11KMT2A
SCHEMBL2106809 0.88 NR1I2 (0.36) NR1I2ALDH1A1OPRM1CYP2E1
SCHEMBL1077272 0.88 NR1I2 (0.36) NR1I2ALDH1A1OPRM1CYP2E1
SCHEMBL12949686 0.88 NR1I2 (0.39) NR1I2ALDH1A1OPRM1CYP2E1
SCHEMBL2107036 0.81 ALDH1A1 (0.42) ALDH1A1KMT2AHPGDNPSR1
SCHEMBL989690 0.81 ALDH1A1 (0.42) ALDH1A1KMT2AHPGDNPSR1
SCHEMBL102327 0.80 KDM4E (0.42) NR1I2ALDH1A1ADORA3KMT2AHPGD
SCHEMBL2431376 0.80 ALDH1A1 (0.44) ALDH1A1KMT2AHPGDNPSR1
SCHEMBL2431371 0.80 ALDH1A1 (0.44) ALDH1A1KMT2AHPGDNPSR1
SCHEMBL173187 0.80 NR1I2 (0.45) NR1I2CYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120164103-A1 Compounds and Methods for the Treatment or Prevention of Flavivirus Infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-06-28 US claimed
US-7569600-B2 Compounds and methods for the treatment of prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2009-08-04 US claimed
EP-1879879-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Virochem Pharma Inc. (CA) 2008-01-23 EP claimed
US-20060276533-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2006-12-07 US claimed
WO-2006119646-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC. (CA) 2006-11-16 WO claimed
US-8674118-B2 Compounds and methods for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-18 US disclosed
US-8674118-B2 Compounds and methods for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-18 US disclosed
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-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
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 NR1I2 441/4885ALDH1A1 693/4885ADORA3 3031/4885
US-20100093775-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS ZC3HAV1, YBX1, HAX1 NR1I2 441/4885ALDH1A1 693/4885ADORA3 3031/4885
US-20060276533-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, YBX1, HAX1 NR1I2 441/4885ALDH1A1 693/4885ADORA3 3031/4885

“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.