SCHEMBL5029294

SCHEMBL5029294

COc1cccc(Sc2[nH]c(COCc3ccccc3)nc2C(C)C)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHFR P00374 1/20 0.41
MAOB P27338 1/20 0.40
ABCG2 Q9UNQ0 1/20 0.39
SMN1; SMN2 Q16637 3/20 0.38
NPC1 O15118 2/20 0.38
TP53 P04637 2/20 0.38
RAB9A P51151 2/20 0.38
ALDH1A1 P00352 2/20 0.38
MMP13 P45452 1/20 0.37
HCAR2 Q8TDS4 1/20 0.37
TUBB4A P04350 1/20 0.37
TUBB P07437 1/20 0.37
TUBA3C P0DPH7 1/20 0.37
TUBA1B P68363 1/20 0.37
TUBA4A P68366 1/20 0.37
TUBB4B P68371 1/20 0.37
TUBB3 Q13509 1/20 0.37
TUBB2A Q13885 1/20 0.37
TUBB8 Q3ZCM7 1/20 0.37
TUBA3E Q6PEY2 1/20 0.37

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
SCHEMBL14439826 0.89 TSHR (0.39) DHFRALDH1A1HCAR2
SCHEMBL6964698 0.87 LMNA (0.36) TP53RAB9AHCAR2LMNACYP3A4
SCHEMBL6973717 0.85 LMNA (0.35) DHFRTP53ALDH1A1HCAR2LMNA
SCHEMBL14001841 0.84 DHFR (0.40) DHFRSMN1; SMN2NPC1TP53RAB9A
SCHEMBL6974600 0.83 TSHR (0.33) ALDH1A1
SCHEMBL14439873 0.82 DHFR (0.45) DHFRABCG2TUBB4ATUBBTUBA3C
SCHEMBL6973531 0.81 CNR2 (0.39) MAOBSMN1; SMN2NPC1RAB9AALDH1A1
SCHEMBL14439851 0.79 TSHR (0.41) SMN1; SMN2NPC1TP53RAB9AALDH1A1
SCHEMBL6962307 0.79 CYP1A2 (0.35) DHFRSMN1; SMN2NPC1RAB9AALDH1A1
SCHEMBL14002290 0.74 DHFR (0.36) DHFRSMN1; SMN2NPC1RAB9AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7462608-B2 Non nucleoside reverse transcriptase inhibitors GILEAD SCIENCES, INC. (US) 2008-12-09 US disclosed
US-7462608-B2 Non nucleoside reverse transcriptase inhibitors GILEAD SCIENCES, INC. (US) 2008-12-09 US disclosed
US-20070190523-A1 Method and compositions for identifying anti-hiv therapeutic compounds GILEAD SCIENCES, INC. 2007-08-16 US disclosed
US-20070190523-A1 Method and compositions for identifying anti-hiv therapeutic compounds GILEAD SCIENCES, INC. 2007-08-16 US disclosed
EP-1575486-A4 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES INC (US) 2007-02-28 EP disclosed
EP-1711617-A1 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTICS COMPOUNDS GILEAD SCIENCES, INC. (US) 2006-10-18 EP disclosed
WO-2005064008-A9 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES INC (US) 2006-09-28 WO disclosed
US-20060128692-A1 Non nucleoside reverse transcriptase inhibitors GILEAD SCIENCES, INC (US) 2006-06-15 US disclosed
US-20060115815-A1 Method and compositions for identifying anti-hiv therapeutic compounds GILEAD SCIENCES, INC. 2006-06-01 US disclosed
EP-1620445-A2 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2006-02-01 EP disclosed
US-20050239054-A1 Method and compositions for identifying anti-HIV therapeutic compounds GILEAD SCIENCES. INC. 2005-10-27 US disclosed
EP-1575486-A2 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2005-09-21 EP disclosed
US-20050197320-A1 Non nucleoside reverse transcriptase inhibitors GILEAD SCIENCES, INC. 2005-09-08 US disclosed
WO-2005064008-A1 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2005-07-14 WO disclosed
EP-1501841-A2 NON NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS GILEAD SCIENCES, INC. (US) 2005-02-02 EP disclosed
WO-2004096818-A2 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2004-11-11 WO disclosed
US-20040121316-A1 Method and compositions for identifying anti-HIV therapeutic compounds GILEAD SCIENCES, INC. 2004-06-24 US disclosed
WO-2003090691-A2 METHOD AND COMPOSITIONS FOR IDENTIFYING ANTI-HIV THERAPEUTIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2003-11-06 WO disclosed
WO-2003091264-A2 NON NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS GILEAD SCIENCES, INC. (US) 2003-11-06 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 (4 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-20060128692-A1 Non nucleoside reverse transcriptase inhibitors TYMP, PNP, ITPA DHFR 223/4885MAOB 2201/4885ABCG2 888/4885
US-20040121316-A1 Method and compositions for identifying anti-HIV therapeutic compounds CES1, PNP, PGLS DHFR 850/4885MAOB 2773/4885ABCG2 203/4885
US-20050239054-A1 Method and compositions for identifying anti-HIV therapeutic compounds CES1, PNP, PGLS DHFR 850/4885MAOB 2773/4885ABCG2 203/4885
US-20050197320-A1 Non nucleoside reverse transcriptase inhibitors TYMP, PNP, ITPA DHFR 223/4885MAOB 2201/4885ABCG2 888/4885

“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.