SCHEMBL12945680

SCHEMBL12945680

CC(C)(C)c1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](Oc3cnccn3)CC2)c(C(=O)O)s1

nearest known ligand 0.39

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 2/20 0.39
▸ LNPEP Q9UIQ6 2/20 0.38
▸ CYP2E1 P05181 1/20 0.34
▸ NAAA Q02083 3/20 0.33
▸ EPHX2 P34913 1/20 0.31

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
SCHEMBL12945681 0.88 NR1I2 (0.39) NR1I2LNPEPCYP2E1EPHX2
SCHEMBL15450129 0.88 NR1I2 (0.54) NR1I2LNPEPCYP2E1
SCHEMBL938298 0.88 NR1I2 (0.54) NR1I2LNPEPCYP2E1
SCHEMBL938299 0.88 NR1I2 (0.54) NR1I2LNPEPCYP2E1
SCHEMBL12945475 0.88 NR1I2 (0.40) NR1I2LNPEPCYP2E1
SCHEMBL12945691 0.88 NR1I2 (0.38) NR1I2CYP2E1
SCHEMBL12945284 0.88 NR1I2 (0.38) NR1I2CYP2E1
SCHEMBL12945801 0.86 NR1I2 (0.41) NR1I2LNPEPCYP2E1
SCHEMBL12945345 0.86 NR1I2 (0.41) NR1I2LNPEPCYP2E1
SCHEMBL12945349 0.86 NR1I2 (0.41) NR1I2LNPEPCYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 (1 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-20110020278-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES HAVCR2, CYP2F1, CYP4F3 NR1I2 88/4885LNPEP 1424/4885CYP2E1 6/4885

“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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