SCHEMBL3812854

SCHEMBL3812854

CC1CCC(C(=O)N(CC2CCNCC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1

nearest known ligand 0.62

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CHRM1 P11229 2/20 0.39
▸ CYP2E1 P05181 1/20 0.39
▸ HTT P42858 2/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ ATM Q13315 1/20 0.37
▸ CHEK1 O14757 1/20 0.35
▸ USP30 Q70CQ3 1/20 0.35
▸ NR1I2 O75469 1/20 0.34

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
SCHEMBL2876437 0.89 GPR88 (0.47) CYP2E1CHEK1USP30
SCHEMBL2876357 0.88 CYP2E1 (0.42) CYP2E1HTTKDM4EATMCHEK1
SCHEMBL2157834 0.87 CYP2E1 (0.43) CYP2E1HTTKDM4EATMUSP30
Hydrochloric Acid SCHEMBL2874873 0.87 CYP2E1 (0.41) CYP2E1HTTKDM4EATMCHEK1
SCHEMBL14214808 0.85 CYP2E1 (0.42) CYP2E1HTTKDM4EATMUSP30
SCHEMBL17472419 0.85 CYP2E1 (0.42) CYP2E1HTTKDM4EATMUSP30
Trifluoroacetic Acid SCHEMBL2873403 0.84 GPR88 (0.43) CYP2E1CHEK1NR1I2
SCHEMBL2876780 0.84 CYP2E1 (0.43) CYP2E1HTTKDM4EATMNR1I2
SCHEMBL2874710 0.84 GHSR (0.41) CYP2E1
SCHEMBL2877042 0.84 NR1I2 (0.41) CYP2E1HTTKDM4EATMCHEK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1401825-B1 THIOPHENE DERIVATIVES AS ANTIVIRAL AGENTS FOR FLAVIVIRUS INFECTION VIROCHEM PHARMA INC (CA) 2009-08-05 — — EP claimed
US-6881741-B2 Compounds and methods for the treatment or prevention of Flavivirus infections VIROCHEM PHARMA INC. (CA) 2005-04-19 — — US claimed
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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 CHRM1 4852/4885CYP2E1 136/4885HTT 2910/4885
US-20130123242-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS HAVCR2, ZC3HAV1, MAVS CHRM1 4852/4885CYP2E1 136/4885HTT 2910/4885

“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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