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Sugi Predict / Compounds / SCHEMBL51685

SCHEMBL51685

SCHEMBL51685

CCOC(=O)C=C(ON=C(N)C1(NC(=O)OCc2ccccc2)COC(CCCl)C1)C(=O)OCC

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 15/20 0.35
▸ TSHR P16473 10/20 0.35
▸ ALDH1A1 P00352 10/20 0.35
▸ CYP2C9 P11712 13/20 0.34
▸ CYP2C19 P33261 12/20 0.34
▸ CYP1A2 P05177 10/20 0.34
▸ CYP2D6 P10635 9/20 0.34
▸ SMN1; SMN2 Q16637 6/20 0.34
▸ CASP1 P29466 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ LMNA P02545 5/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ MAPK1 P28482 2/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ CTSL P07711 1/20 0.33
▸ CTSB P07858 1/20 0.33
▸ CTSS P25774 1/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ RAB9A P51151 1/20 0.33

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
SCHEMBL51684 1.00 CYP3A4 (0.35) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL87127 1.00 CYP3A4 (0.35) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL87860 0.77 NPC1 (0.40) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL13691437 0.74 CTSS (0.35) TSHRCYP1A2CTSLCTSBCTSS
SCHEMBL62654 0.74 CTSS (0.35) TSHRCYP1A2CTSLCTSBCTSS
SCHEMBL63766 0.74 CTSS (0.35) TSHRCYP1A2CTSLCTSBCTSS
SCHEMBL13691697 0.70 CTSS (0.37) CYP3A4TSHRALDH1A1L3MBTL1CTSL
SCHEMBL63524 0.70 CTSS (0.37) CYP3A4TSHRALDH1A1L3MBTL1CTSL
SCHEMBL13657354 0.68 RORC (0.37) CYP3A4TSHRCYP2C9CYP2C19CYP1A2
SCHEMBL13657353 0.68 RORC (0.38) CYP3A4TSHRCYP2C9CYP2C19CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 — — EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 — — EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG CYP3A4 319/4885TSHR 4845/4885ALDH1A1 539/4885

“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.