SCHEMBL12604346

SCHEMBL12604346

COc1ccc(Cn2nc(C)c3c(I)c([C@H](OC(C)(C)C)C(=O)N4C(=O)OC[C@H]4Cc4ccccc4)c(C)nc32)cc1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.33
▸ CYP3A4 P08684 2/20 0.33
▸ CYP2D6 P10635 2/20 0.33
▸ CYP2C9 P11712 2/20 0.33
▸ CYP2C19 P33261 2/20 0.33
▸ KCNJ6 P48051 1/20 0.33
▸ KCNJ5 P48544 1/20 0.33
▸ KCNJ3 P48549 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ MAPT P10636 1/20 0.32
▸ PPARA Q07869 1/20 0.32
▸ CYP1A2 P05177 1/20 0.32

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
SCHEMBL12604350 0.89 CNR2 (0.36) ALDH1A1MAPTPPARA
SCHEMBL12604352 0.81 NR3C1 (0.37) PPARA
SCHEMBL15132883 0.80 CYP3A4 (0.37) CYP3A4PPARA
SCHEMBL10157233 0.80 CYP3A4 (0.37) CYP3A4PPARA
SCHEMBL13862936 0.80 CACNA1G (0.35) ALDH1A1MAPTPPARA
SCHEMBL10157253 0.79 PPARA (0.36) CYP3A4PPARA
SCHEMBL6121101 0.77 — —
SCHEMBL8511405 0.77 — —
SCHEMBL12533450 0.76 PPARA (0.36) CYP3A4MEN1KMT2APPARA
SCHEMBL15132901 0.73 PPARA (0.37) CYP3A4PPARA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2220084-B1 INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION GILEAD SCIENCES INC (US) 2014-02-19 — — EP disclosed
US-8461180-B2 Inhibitors of human immunodeficiency virus replication GILEAD SCIENCES, INC. (US) 2013-06-11 — — US disclosed
US-8461180-B2 Inhibitors of human immunodeficiency virus replication GILEAD SCIENCES, INC. (US) 2013-06-11 — — US disclosed
US-20110118249-A1 INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION BOEHRINGER INGLEHEIM INTERNATIONAL GMBH (DE) 2011-05-19 — — US disclosed
US-20110118249-A1 INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION BOEHRINGER INGLEHEIM INTERNATIONAL GMBH (DE) 2011-05-19 — — US disclosed
WO-2009062308-A1 INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-22 — — 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 (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-20110118249-A1 INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION RTF2, CCNY, RTF1 ALDH1A1 4142/4885CYP3A4 1104/4885CYP2D6 1839/4885

“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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