SCHEMBL2106731

SCHEMBL2106731

C[C@H]1CC[C@H](C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(CCF)CC2)CC1

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 2/20 0.42
OPRM1 P35372 10/20 0.37
CYP2E1 P05181 1/20 0.33
CHRM2 P08172 1/20 0.32
CHRM3 P20309 1/20 0.32
CCR5 P51681 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
SCHEMBL2106732 1.00 NR1I2 (0.42) NR1I2OPRM1CYP2E1CHRM2CHRM3
SCHEMBL2104872 0.90 NR1I2 (0.43) NR1I2OPRM1CYP2E1
SCHEMBL2104870 0.90 NR1I2 (0.43) NR1I2OPRM1CYP2E1
SCHEMBL2106031 0.89 NR1I2 (0.40) NR1I2OPRM1CYP2E1CHRM2CHRM3
SCHEMBL2106029 0.89 NR1I2 (0.40) NR1I2OPRM1CYP2E1CHRM2CHRM3
SCHEMBL9950353 0.89 NR1I2 (0.40) NR1I2OPRM1CYP2E1CHRM2CHRM3
SCHEMBL2624227 0.88 OPRM1 (0.45) NR1I2OPRM1CHRM3
SCHEMBL2105297 0.88 NR1I2 (0.41) NR1I2CYP2E1
SCHEMBL2105295 0.88 NR1I2 (0.41) NR1I2CYP2E1
SCHEMBL2106524 0.88 NR1I2 (0.41) 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 16 patents. 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
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 NR1I2 441/4885OPRM1 2904/4885CYP2E1 47/4885
US-20100093775-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS ZC3HAV1, YBX1, HAX1 NR1I2 441/4885OPRM1 2904/4885CYP2E1 47/4885
US-20060276533-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, YBX1, HAX1 NR1I2 441/4885OPRM1 2904/4885CYP2E1 47/4885

“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.