SCHEMBL1337833

SCHEMBL1337833

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

nearest known ligand 0.36

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 5/20 0.35
RORC P51449 4/20 0.35
AKR1B1 P15121 1/20 0.34
P2RX3 P56373 2/20 0.34
RIPK3 Q9Y572 1/20 0.33
TP53 P04637 1/20 0.33
MAPT P10636 1/20 0.33
MKNK2 Q9HBH9 1/20 0.33
MDM2 Q00987 2/20 0.32
PLA2G7 Q13093 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
SCHEMBL1336768 0.93 P2RX7 (0.35) P2RX7AKR1B1TP53MAPTMDM2
SCHEMBL1335967 0.88 P2RX7 (0.36) P2RX7AKR1B1TP53MAPTMDM2
SCHEMBL1335830 0.87 AKR1B1 (0.37) P2RX7AKR1B1TP53MDM2PLA2G7
SCHEMBL1337964 0.79 SMN1; SMN2 (0.36) P2RX7AKR1B1MAPTMDM2PLA2G7
SCHEMBL4484366 0.76 CCR2 (0.39) P2RX7AKR1B1TP53MAPT
SCHEMBL4487300 0.75 P2RX7 (0.36) P2RX7TP53
SCHEMBL4477879 0.75 MEN1 (0.38) P2RX7AKR1B1MAPT
SCHEMBL4498372 0.75 P2RX7 (0.34) P2RX7AKR1B1TP53
SCHEMBL1337872 0.74 MEN1 (0.35) P2RX7AKR1B1TP53MAPT
SCHEMBL1338069 0.74 MEN1 (0.34) P2RX7AKR1B1TP53MAPT

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 P2RX7 3897/4885RORC 1798/4885AKR1B1 683/4885
US-20100204201-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI P2RX7 4051/4885RORC 1961/4885AKR1B1 858/4885
US-20130178468-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI P2RX7 4051/4885RORC 1961/4885AKR1B1 858/4885
US-20110275621-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI P2RX7 4051/4885RORC 1961/4885AKR1B1 858/4885

“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.