SCHEMBL2879579

SCHEMBL2879579

COC(=O)c1sc(-c2ccccc2)cc1N(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C1CCC(C)CC1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 3/20 0.44
▸ NPC1 O15118 2/20 0.44
▸ RAB9A P51151 2/20 0.44
▸ HTT P42858 2/20 0.42
▸ KDM4E B2RXH2 1/20 0.42
▸ ATM Q13315 1/20 0.42
▸ GRIN2B Q13224 12/20 0.42
▸ CYP2D6 P10635 4/20 0.42
▸ CYP2C9 P11712 4/20 0.42
▸ CYP2C19 P33261 1/20 0.41
▸ CYP3A4 P08684 3/20 0.38
▸ MMP1 P03956 1/20 0.38
▸ MMP2 P08253 1/20 0.38
▸ MMP3 P08254 1/20 0.38
▸ MMP7 P09237 1/20 0.38
▸ MMP9 P14780 1/20 0.38
▸ MMP8 P22894 1/20 0.38

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
SCHEMBL6426855 0.93 SMN1; SMN2 (0.45) SMN1; SMN2NPC1RAB9AHTTGRIN2B
SCHEMBL14030873 0.92 SMN1; SMN2 (0.43) SMN1; SMN2NPC1RAB9AHTTGRIN2B
SCHEMBL14136980 0.89 SMN1; SMN2 (0.44) SMN1; SMN2NPC1RAB9AHTTKDM4E
SCHEMBL2428849 0.88 SMN1; SMN2 (0.45) SMN1; SMN2NPC1RAB9AHTTKDM4E
SCHEMBL2746312 0.88 SMN1; SMN2 (0.45) SMN1; SMN2NPC1RAB9AHTTKDM4E
SCHEMBL2870751 0.87 KDM4E (0.47) HTTKDM4EATM
SCHEMBL12464666 0.87 SMN1; SMN2 (0.45) SMN1; SMN2NPC1RAB9AHTTGRIN2B
SCHEMBL14030802 0.84 ACKR3 (0.38) SMN1; SMN2NPC1RAB9AHTTCYP2C19
SCHEMBL2158340 0.84 SMN1; SMN2 (0.40) SMN1; SMN2NPC1RAB9AHTTGRIN2B
SCHEMBL2876967 0.82 KDM4E (0.46) HTTKDM4EATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-B9 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VIROCHEM PHARMA INC (CA) 2011-09-14 — — EP 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-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 SMN1; SMN2 1088/4885NPC1 146/4885RAB9A 619/4885
US-20130096106-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS ZC3HAV1, ZYX, ZFX SMN1; SMN2 1088/4885NPC1 146/4885RAB9A 619/4885
US-20080269481-A1 Compounds and methods for the treatment or prevention of Flavivirus infections ZC3HAV1, ZYX, ZFX SMN1; SMN2 1088/4885NPC1 146/4885RAB9A 619/4885

“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.

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