SCHEMBL2874891

SCHEMBL2874891

CCC(C)C(CN)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O

nearest known ligand 0.74

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
NPC1 O15118 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HSD17B10 Q99714 1/20 0.36
IKBKB O14920 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35

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
SCHEMBL13093847 0.94 CYP3A4 (0.38) CYP3A4KDM4EMEN1NPC1ALDH1A1
SCHEMBL2876276 0.92 MAPT (0.38) KDM4EMEN1NPC1ALDH1A1MAPT
SCHEMBL14048989 0.91 CYP3A4 (0.39) CYP3A4KDM4EMEN1NPC1ALDH1A1
SCHEMBL2250714 0.89 IKBKB (0.38) CYP3A4IKBKBCYP1A2CYP2D6CYP2C9
SCHEMBL2158749 0.88 CYP3A4 (0.40) CYP3A4KDM4EMEN1NPC1ALDH1A1
SCHEMBL2874895 0.88 CYP3A4 (0.35) CYP3A4KDM4EMEN1NPC1ALDH1A1
SCHEMBL16004724 0.87 CYP3A4 (0.34) CYP3A4ALDH1A1MAPTCYP1A2CYP2D6
Trifluoroacetic Acid SCHEMBL2876801 0.87 RORB (0.35) KDM4EMEN1NPC1ALDH1A1MAPT
SCHEMBL2158689 0.85 CYP1A2 (0.40) MAPTSMN1; SMN2CYP1A2CYP2D6CYP2C9
Trifluoroacetic Acid SCHEMBL6429332 0.84 IKBKB (0.36) CYP3A4IKBKBCYP1A2CYP2D6CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-04-18 US claimed
EP-1569929-B9 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC (CA) 2011-09-14 EP claimed
EP-1569929-B1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC (CA) 2010-05-05 EP claimed
EP-1569929-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF i FLAVIVIRUS /i INFECTIONS Virochem Pharma Inc. (CA) 2005-09-07 EP claimed
US-20050009804-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2005-01-13 US claimed
WO-2004052885-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC. (CA) 2004-06-24 WO claimed
US-8829030-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2014-09-09 US disclosed
US-8829030-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2014-09-09 US disclosed
US-8829030-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2014-09-09 US disclosed
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-04-18 US disclosed
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-04-18 US disclosed
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-04-18 US disclosed
US-8357718-B2 N-heterocyclyl- or cycloalkyl-N-(2-carboxy-5-aryl-3-thiophenyl)cycloalkanecarboxamides, e.g., 5-(3-fluorophenyl)-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-thiophene-2-carboxylic acid; especially for prevention and treatment of HVC VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-01-22 US disclosed
EP-1569929-B1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC (CA) 2010-05-05 EP disclosed
US-20080269481-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2008-10-30 US disclosed
US-20080269481-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2008-10-30 US disclosed
US-7402608-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2008-07-22 US disclosed
US-7402608-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2008-07-22 US disclosed
US-7402608-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2008-07-22 US disclosed
US-20050009804-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2005-01-13 US 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-20050009804-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, ZYX, ZFX CYP3A4 522/4885KDM4E 1505/4885MEN1 3705/4885
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS ZC3HAV1, ZYX, ZFX CYP3A4 522/4885KDM4E 1505/4885MEN1 3705/4885
US-20080269481-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, ZYX, ZFX CYP3A4 522/4885KDM4E 1505/4885MEN1 3705/4885

“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.