SCHEMBL2525991

SCHEMBL2525991

CCOC(=O)c1nc2n(c(=O)c1O)CCOCC21CCC1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.36
ALDH1A1 P00352 3/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
RXFP1 Q9HBX9 1/20 0.33
OPRM1 P35372 1/20 0.33
OPRD1 P41143 1/20 0.33
OPRK1 P41145 1/20 0.33
OGFRL1 Q5TC84 1/20 0.33
MAPT P10636 4/20 0.32
PIK3CA P42336 1/20 0.32
MTOR P42345 6/20 0.32
ALOX15 P16050 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
TSHR P16473 1/20 0.32
NPC1 O15118 1/20 0.31
RAB9A P51151 1/20 0.31

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
SCHEMBL1170500 0.98 KDM4E (0.36) KDM4EALDH1A1L3MBTL1RXFP1OPRM1
SCHEMBL2522401 0.94 ALDH1A1 (0.38) KDM4EALDH1A1L3MBTL1RXFP1PIK3CA
SCHEMBL1169659 0.86 KDM4E (0.36) KDM4EALDH1A1L3MBTL1RXFP1OPRM1
SCHEMBL1169977 0.86 ALDH1A1 (0.38) KDM4EALDH1A1L3MBTL1RXFP1OPRM1
SCHEMBL1169796 0.84 KDM4E (0.38) KDM4EALDH1A1RXFP1OPRM1OPRD1
SCHEMBL14064595 0.84 KDM4E (0.38) KDM4EALDH1A1RXFP1OPRM1OPRD1
SCHEMBL13647713 0.84 KDM5B (0.37) KDM4EALDH1A1L3MBTL1RXFP1OPRM1
SCHEMBL1170023 0.83 L3MBTL1 (0.35) KDM4EALDH1A1L3MBTL1RXFP1OPRM1
SCHEMBL12777203 0.82 MEN1 (0.45) KDM4EALDH1A1L3MBTL1OPRM1OPRD1
SCHEMBL12864848 0.82 L3MBTL1 (0.35) KDM4EALDH1A1L3MBTL1RXFP1OPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 US disclosed
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 US disclosed
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 US disclosed
US-7893055-B2 pyrimido[2,1-c][1,4]oxazine-2-carboxamide, N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-4-oxo-; inhibits HIV integrase and prevent viral integration into human DNA BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-22 US disclosed
US-7893055-B2 pyrimido[2,1-c][1,4]oxazine-2-carboxamide, N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-4-oxo-; inhibits HIV integrase and prevent viral integration into human DNA BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-22 US disclosed
EP-1948666-B1 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-03-17 EP disclosed
EP-1948666-B1 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-03-17 EP disclosed
US-20080004265-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-01-03 US disclosed
US-20080004265-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-01-03 US disclosed
WO-2007061714-A1 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-31 WO disclosed
US-20070111984-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US disclosed
US-20070111984-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US disclosed
US-20070111984-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US 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 (2 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-20080004265-A1 HIV Integrase Inhibitors TYMP, POLN, IMPDH1 KDM4E 701/4885ALDH1A1 348/4885L3MBTL1 2458/4885
US-20070111984-A1 HIV integrase inhibitors TYMP, POLN, IMPDH1 KDM4E 701/4885ALDH1A1 348/4885L3MBTL1 2458/4885

“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.