SCHEMBL3323072

SCHEMBL3323072

CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2

nearest known ligand 0.63

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.63
▸ NPC1 O15118 1/20 0.33
▸ CLK1 P49759 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ PSIP1 O75475 1/20 0.32
▸ MAPK14 Q16539 4/20 0.31
▸ CHRM4 P08173 1/20 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
SCHEMBL15093579 0.93 CYP3A4 (0.55) CYP3A4NPC1CLK1RAB9A
SCHEMBL15093305 0.93 CYP3A4 (0.55) CYP3A4NPC1CLK1RAB9A
SCHEMBL15093303 0.93 CYP3A4 (0.55) CYP3A4NPC1CLK1RAB9A
SCHEMBL15182731 0.93 CYP3A4 (0.62) CYP3A4NPC1CLK1RAB9APSIP1
SCHEMBL3300020 0.92 CYP3A4 (0.61) CYP3A4NPC1CLK1RAB9APSIP1
SCHEMBL15182557 0.92 CYP3A4 (0.66) CYP3A4PSIP1MAPK14CHRM4
SCHEMBL242635 0.92 CYP3A4 (0.75) CYP3A4PSIP1MAPK14
SCHEMBL244849 0.92 CYP3A4 (0.75) CYP3A4PSIP1MAPK14
SCHEMBL3346078 0.91 CYP3A4 (0.60) CYP3A4NPC1CLK1RAB9APSIP1
SCHEMBL3309128 0.91 CYP3A4 (0.59) CYP3A4

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-2588455-B1 2-QUINOLINYL-ACETIC ACID DERIVATIVES AS HIV ANTIVIRAL COMPOUNDS GILEAD SCIENCES INC (US) 2018-04-04 — — EP disclosed
US-9296758-B2 2-quinolinyl-acetic acid derivatives as HIV antiviral compounds GILEAD SCIENCES, INC. (US) 2016-03-29 — — US disclosed
US-9296758-B2 2-quinolinyl-acetic acid derivatives as HIV antiviral compounds GILEAD SCIENCES, INC. (US) 2016-03-29 — — US disclosed
US-20130210801-A1 2-QUINOLINYL-ACETIC ACID DERIVATIVES AS HIV ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2013-08-15 — — US disclosed
US-20130210801-A1 2-QUINOLINYL-ACETIC ACID DERIVATIVES AS HIV ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2013-08-15 — — US disclosed
WO-2012003498-A1 2 -QUINOLINYL- ACETIC ACID DERIVATIVES AS HIV ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-01-05 — — 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-20130210801-A1 2-QUINOLINYL-ACETIC ACID DERIVATIVES AS HIV ANTIVIRAL COMPOUNDS NFATC1, ACIN1, ARF1 CYP3A4 1995/4885NPC1 332/4885CLK1 3978/4885

“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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