SCHEMBL2531640

SCHEMBL2531640

CNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CCOCC21CCOCC1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PIK3CB P42338 1/20 0.35
PDE5A O76074 5/20 0.34
CNR2 P34972 2/20 0.34
KCNK3 O14649 2/20 0.34
CXCR2 P25025 1/20 0.33
TP53 P04637 1/20 0.33
MAPK8 P45983 1/20 0.33
HTR2C P28335 1/20 0.33
MCHR1 Q99705 1/20 0.33
KCNA5 P22460 1/20 0.33
LMNA P02545 1/20 0.33
MAPT P10636 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
PLA2G1B P04054 1/20 0.32
ATG4B Q9Y4P1 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
SCHEMBL2523963 0.88 MAPT (0.42) PDE5ACNR2CXCR2TP53LMNA
SCHEMBL2525564 0.87 CNR2 (0.32) CNR2KCNK3CXCR2MAPK8HTR2C
SCHEMBL2528453 0.87 MGAT2 (0.37) PDE5ACNR2KCNK3CXCR2TP53
SCHEMBL4036175 0.87 MAPT (0.35) PDE5AKCNK3TP53KCNA5LMNA
SCHEMBL2531507 0.86 CNR2 (0.33) CNR2TP53MAPK8KCNA5
SCHEMBL2523962 0.86 NME2 (0.33) CNR2HTR2CMCHR1KCNA5
SCHEMBL2524336 0.86 MYC (0.32) CNR2KCNK3MAPK8HTR2CMCHR1
SCHEMBL2530261 0.86 MYC (0.32) CNR2KCNK3MAPK8HTR2CMCHR1
SCHEMBL14064634 0.86 PDE5A (0.34) PDE5AKCNK3TP53KCNA5LMNA
SCHEMBL2525538 0.86 KCNA5 (0.31) PDE5ACNR2KCNK3MAPK8HTR2C

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 9 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
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
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 (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-20070111984-A1 HIV integrase inhibitors TYMP, POLN, IMPDH1 PIK3CB 177/4885PDE5A 651/4885CNR2 4499/4885

“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.