SCHEMBL3840244

SCHEMBL3840244

O=C(NCc1ccccc1N1CCCCS1(O)O)c1nc2n(c(=O)c1O)CCOC21CCOCC1

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
LIPG Q9Y5X9 2/20 0.39
CALCA P06881 9/20 0.36
SCN2A Q99250 2/20 0.34
SCN10A Q9Y5Y9 2/20 0.34
LMNA P02545 1/20 0.33
CYP3A4 P08684 1/20 0.32
CYP2C19 P33261 1/20 0.32
RIPK1 Q13546 1/20 0.31
CNR2 P34972 1/20 0.31
SLC40A1 Q9NP59 1/20 0.30

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
SCHEMBL3844219 0.96 LIPG (0.41) LIPGCALCASCN2ASCN10ALMNA
SCHEMBL3840245 0.92 CALCA (0.43) LIPGCALCASCN2ASCN10ACYP3A4
SCHEMBL3842589 0.90 CALCA (0.39) LIPGCALCA
SCHEMBL3844221 0.88 CALCA (0.44) LIPGCALCASCN2ASCN10ACYP3A4
SCHEMBL3836454 0.88 CALCA (0.44) LIPGCALCASCN2ASCN10ACYP3A4
SCHEMBL5015376 0.87 LIPG (0.40) LIPGCALCASCN2ASCN10ACYP3A4
SCHEMBL3841153 0.84 LIPG (0.41) LIPGCALCASCN2ASCN10ALMNA
SCHEMBL3842593 0.82 CALCA (0.45) CALCA
SCHEMBL13917566 0.81 CALCA (0.44) LIPGCALCACYP3A4CYP2C19
SCHEMBL14072860 0.80 LIPG (0.39) LIPGCALCASCN2ASCN10ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1745052-B9 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2009-10-28 EP claimed
EP-1745052-B1 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2008-08-20 EP claimed
US-7273859-B2 HIV integrase inhibitors: cyclic pyrimidinone compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2007-09-25 US claimed
US-20050256109-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds BRISTOL-MYERS SQUIBB COMPANY 2005-11-17 US claimed
EP-1745052-B9 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2009-10-28 EP disclosed
US-7419969-B2 HIV integrase inhibitors: cyclic pyrimidinone compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2008-09-02 US disclosed
EP-1745052-B1 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2008-08-20 EP disclosed
US-20060106007-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds ROBERT BOSCH GMBH (DE) 2006-05-18 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-20060106007-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds TYMP, TYMS, SAMHD1 LIPG 4685/4885CALCA 2904/4885SCN2A 4681/4885
US-20050256109-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds TYMP, TYMS, SAMHD1 LIPG 4685/4885CALCA 2904/4885SCN2A 4681/4885

“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.