SCHEMBL2157890

SCHEMBL2157890

COC(=O)c1sc(-c2ccccc2)cc1NCC1CCN(C(=O)OCc2ccccc2)CC1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ GRIN2B Q13224 16/20 0.57
▸ CYP2D6 P10635 4/20 0.57
▸ CYP2C9 P11712 4/20 0.57
▸ CYP3A4 P08684 3/20 0.52
▸ KDM4E B2RXH2 2/20 0.51
▸ HTT P42858 1/20 0.51
▸ ATM Q13315 1/20 0.51
▸ NPC1 O15118 2/20 0.48
▸ RAB9A P51151 2/20 0.48
▸ SMN1; SMN2 Q16637 2/20 0.48
▸ ALDH1A1 P00352 1/20 0.47
▸ LMNA P02545 1/20 0.47
▸ MAPT P10636 1/20 0.47

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
SCHEMBL2877282 0.90 ACKR3 (0.49) GRIN2BCYP2D6CYP2C9CYP3A4KDM4E
SCHEMBL2426017 0.89 KDM4E (0.53) GRIN2BCYP2D6CYP2C9KDM4EHTT
SCHEMBL14136980 0.79 SMN1; SMN2 (0.44) GRIN2BCYP2D6CYP2C9CYP3A4KDM4E
SCHEMBL2879441 0.78 KDM4E (0.55) KDM4EHTTATMALDH1A1LMNA
SCHEMBL2879579 0.77 SMN1; SMN2 (0.44) GRIN2BCYP2D6CYP2C9CYP3A4KDM4E
SCHEMBL2455405 0.74 KDM4E (0.60) KDM4EHTTATMALDH1A1LMNA
SCHEMBL10153811 0.74 GRIN2B (0.69) GRIN2BCYP2D6CYP2C9CYP3A4HTT
SCHEMBL2879066 0.74 KDM4E (0.60) KDM4EHTTATMALDH1A1LMNA
SCHEMBL2158381 0.74 KDM4E (0.57) KDM4EHTTATMNPC1RAB9A
SCHEMBL5350893 0.74 GRIN2B (0.73) GRIN2BCYP2D6CYP2C9CYP3A4NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123242-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-05-16 — — US disclosed
US-20130123242-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-05-16 — — US disclosed
US-20130123242-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2013-05-16 — — US disclosed
US-8329924-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-12-11 — — US disclosed
US-8329924-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-12-11 — — US disclosed
US-8329924-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2012-12-11 — — US disclosed
EP-2363396-A1 Thiophene derivatives as antiviral agents for flavivirus infection Virochem Pharma Inc. (CA) 2011-09-07 — — EP disclosed
US-20110200553-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-18 — — US disclosed
US-20110200553-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-18 — — US disclosed
US-20110200553-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-18 — — US disclosed
US-7985769-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-26 — — US disclosed
EP-2206709-A2 Thiophene derivatives as antiviral agents for flavivirus infection Virochem Pharma Inc. (CA) 2010-07-14 — — EP disclosed
EP-2206709-A2 Thiophene derivatives as antiviral agents for flavivirus infection Virochem Pharma Inc. (CA) 2010-07-14 — — EP disclosed
EP-1401825-B1 THIOPHENE DERIVATIVES AS ANTIVIRAL AGENTS FOR FLAVIVIRUS INFECTION VIROCHEM PHARMA INC (CA) 2009-08-05 — — EP disclosed
EP-1401825-B1 THIOPHENE DERIVATIVES AS ANTIVIRAL AGENTS FOR FLAVIVIRUS INFECTION VIROCHEM PHARMA INC (CA) 2009-08-05 — — EP disclosed
US-20060142347-A1 Compounds and methods for the treatment or prevention of Flavivirus infections VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2006-06-29 — — US disclosed
US-6881741-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2005-04-19 — — US disclosed
US-20040116509-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS SHIRE BIOCHEM INC. (CA) 2004-06-17 — — US disclosed
EP-1401825-A2 THIOPHENE DERIVATIVES AS ANTIVIRAL AGENTS FOR FLAVIVIRUS INFECTION Shire Biochem Inc. (CA) 2004-03-31 — — EP disclosed
WO-2002100851-A2 THIOPHENE DERIVATIVES AS ANTIVIRAL AGENTS FOR FLAVIVIRUS INFECTION SHIRE BIOCHEM INC. (CA) 2002-12-19 — — 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-20110200553-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS HAVCR2, ZC3HAV1, MAVS GRIN2B 2883/4885CYP2D6 1676/4885CYP2C9 1258/4885
US-20130123242-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS HAVCR2, ZC3HAV1, MAVS GRIN2B 2883/4885CYP2D6 1676/4885CYP2C9 1258/4885
US-20060142347-A1 Compounds and methods for the treatment or prevention of Flavivirus infections HAVCR2, ZC3HAV1, MAVS GRIN2B 2883/4885CYP2D6 1676/4885CYP2C9 1258/4885

“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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