SCHEMBL12909868

SCHEMBL12909868

CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](Oc3cc(C(=O)N4CCCC4)ccn3)CC2)c(C(=O)O)s1

nearest known ligand 0.54

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 2/20 0.54
▸ CYP2E1 P05181 1/20 0.48
▸ PROKR1 Q8TCW9 4/20 0.32
▸ IKBKB O14920 1/20 0.31
▸ CHUK O15111 1/20 0.31
▸ IKBKG Q9Y6K9 1/20 0.31
▸ HCRTR1 O43613 1/20 0.31
▸ HCRTR2 O43614 1/20 0.31
▸ PRMT5 O14744 3/20 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
SCHEMBL12909685 1.00 NR1I2 (0.54) NR1I2CYP2E1PROKR1IKBKBCHUK
SCHEMBL12909615 0.99 NR1I2 (0.54) NR1I2CYP2E1PROKR1HCRTR1HCRTR2
SCHEMBL937752 0.93 NR1I2 (0.46) NR1I2CYP2E1PROKR1IKBKBCHUK
SCHEMBL938865 0.92 NR1I2 (0.46) NR1I2CYP2E1PROKR1HCRTR1HCRTR2
SCHEMBL12909613 0.91 NR1I2 (0.49) NR1I2CYP2E1HCRTR1HCRTR2PRMT5
SCHEMBL12945308 0.89 NR1I2 (0.40) NR1I2CYP2E1PROKR1
SCHEMBL12945257 0.88 NR1I2 (0.40) NR1I2CYP2E1PROKR1HCRTR1HCRTR2
SCHEMBL936718 0.88 NR1I2 (0.55) NR1I2CYP2E1
SCHEMBL936716 0.88 NR1I2 (0.55) NR1I2CYP2E1
SCHEMBL12909702 0.87 NR1I2 (0.54) 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140030223-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES GILEAD SCIENCES, INC. (US) 2014-01-30 — — US disclosed
US-20140030223-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES GILEAD SCIENCES, INC. (US) 2014-01-30 — — US disclosed
US-8569302-B2 Inhibitors of flaviviridae viruses GILEAD SCIENCES, INC. (US) 2013-10-29 — — US disclosed
EP-2475657-B1 5-ALKINYLTHIEN-2-YLCARBOXYLIC ACIDS AS INHIBITORS OF FLAVIVIRIDAE VIRUSES GILEAD SCIENCES INC (US) 2013-06-12 — — EP disclosed
US-20110020278-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES GILEAD SCIENCES, INC. (US) 2011-01-27 — — 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 (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-20140030223-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES HAVCR2, CYP2F1, CYP4F3 NR1I2 88/4885CYP2E1 6/4885PROKR1 4375/4885
US-20110020278-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES HAVCR2, CYP2F1, CYP4F3 NR1I2 88/4885CYP2E1 6/4885PROKR1 4375/4885

“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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