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SCHEMBL1335830

SCHEMBL1335830

COc1c2c(c(C(=O)O)n(CC(=O)OC(C)(C)C)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ AKR1B1 P15121 3/20 0.37
▸ CCR2 P41597 1/20 0.35
▸ P2RX7 Q99572 6/20 0.35
▸ MDM2 Q00987 2/20 0.35
▸ ABCB11 O95342 1/20 0.35
▸ PLA2G7 Q13093 1/20 0.33
▸ OPRM1 P35372 1/20 0.33
▸ OPRL1 P41146 1/20 0.33
▸ TP53 P04637 1/20 0.32
▸ PTGDR2 Q9Y5Y4 1/20 0.32
▸ AKR1B10 O60218 2/20 0.32
▸ AKR1A1 P14550 2/20 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
SCHEMBL1335967 0.93 P2RX7 (0.36) AKR1B1P2RX7MDM2PLA2G7TP53
SCHEMBL4484366 0.88 CCR2 (0.39) AKR1B1CCR2P2RX7ABCB11TP53
SCHEMBL1337833 0.87 P2RX7 (0.35) AKR1B1P2RX7MDM2PLA2G7TP53
SCHEMBL1336768 0.86 P2RX7 (0.35) AKR1B1P2RX7MDM2PLA2G7TP53
SCHEMBL1337964 0.84 SMN1; SMN2 (0.36) AKR1B1P2RX7MDM2PLA2G7
SCHEMBL4489713 0.84 CCR2 (0.38) AKR1B1CCR2P2RX7ABCB11
SCHEMBL4477879 0.79 MEN1 (0.38) AKR1B1P2RX7
SCHEMBL1337872 0.78 MEN1 (0.35) AKR1B1P2RX7TP53
SCHEMBL4480439 0.77 P2RX7 (0.35) AKR1B1P2RX7
SCHEMBL4498372 0.76 P2RX7 (0.34) AKR1B1P2RX7TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1881825-B1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME (US) 2013-07-24 — — EP disclosed
US-20130178468-A1 HIV INTEGRASE INHIBITORS VACCA JOSEPH P (US) 2013-07-11 — — US disclosed
US-8293731-B2 HIV integrase inhibitors Merck Sharp + Dohme Corp. (US) 2012-10-23 — — US disclosed
US-20110275621-A1 HIV INTEGRASE INHIBITORS SCHERING CORPORATION 2011-11-10 — — US disclosed
US-7968564-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2011-06-28 — — US disclosed
US-20100204201-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. 2010-08-12 — — US disclosed
US-7741315-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2010-06-22 — — US disclosed
US-20090054399-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. 2009-02-26 — — US disclosed
EP-1881825-A2 HIV INTEGRASE INHIBITORS Merck & Co., Inc. (US) 2008-01-30 — — EP disclosed
WO-2006121831-A2 HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2006-11-16 — — 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-20090054399-A1 HIV INTEGRASE INHIBITORS REV1, POLR1A, POLR2H AKR1B1 683/4885CCR2 2011/4885P2RX7 3897/4885
US-20100204201-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI AKR1B1 858/4885CCR2 1726/4885P2RX7 4051/4885
US-20130178468-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI AKR1B1 858/4885CCR2 1726/4885P2RX7 4051/4885
US-20110275621-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI AKR1B1 858/4885CCR2 1726/4885P2RX7 4051/4885

“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.