SCHEMBL835097

SCHEMBL835097

N=C(NO)C1(c2ccccc2)CCCC1

nearest known ligand 0.62

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HDAC4 P56524 8/20 0.62
AKR1C1 Q04828 1/20 0.55
HDAC1 Q13547 3/20 0.48
SMN1; SMN2 Q16637 2/20 0.46
HTT P42858 2/20 0.46
LMNA P02545 2/20 0.45
NPSR1 Q6W5P4 2/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
HDAC9 Q9UKV0 1/20 0.43
ALDH1A1 P00352 1/20 0.43
P2RX7 Q99572 1/20 0.42

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
SCHEMBL838360 0.92 HDAC4 (0.52) HDAC4AKR1C1HDAC1SMN1; SMN2HTT
SCHEMBL31564890 0.79 HDAC4 (0.47) HDAC4AKR1C1HDAC1SMN1; SMN2HTT
SCHEMBL724772 0.79 HDAC1 (0.46) HDAC4AKR1C1HDAC1SMN1; SMN2LMNA
SCHEMBL4748287 0.78 HDAC4 (0.60) HDAC4HDAC1LMNAALDH1A1
SCHEMBL13485795 0.77 HDAC4 (1.00) HDAC4AKR1C1HDAC1SMN1; SMN2HTT
SCHEMBL3663470 0.76 AKR1C1 (0.59) HDAC4AKR1C1SMN1; SMN2HTTLMNA
SCHEMBL16132896 0.76 HDAC4 (1.00) HDAC4AKR1C1HDAC1SMN1; SMN2HTT
SCHEMBL17502816 0.76 HDAC4 (1.00) HDAC4AKR1C1HDAC1SMN1; SMN2HTT
SCHEMBL23588276 0.74 HDAC1 (0.41) HDAC4HDAC1HDAC9ALDH1A1
SCHEMBL12235292 0.74 AKR1C1 (0.55) HDAC4AKR1C1SMN1; SMN2HTTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2272848-B1 Xanthine derivatives as selective HM74A agonists GLAXOSMITHKLINE LLC (US) 2012-12-26 EP disclosed
US-8143264-B2 Xanthine derivatives as selective HM74A agonists GLAXOSMITHKLINE LLC (US) 2012-03-27 US disclosed
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GLAXOSMITHKLINE LLC 2011-10-20 US disclosed
EP-2272848-A1 Xanthine derivatives as selective HM74A agonists Glaxosmithkline LLC (US) 2011-01-12 EP disclosed
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION 2010-07-15 US disclosed
US-20100168122-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2010-07-01 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 (3 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-20100168122-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, XDH, GPR88 HDAC4 4425/4885AKR1C1 1232/4885HDAC1 4162/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH HDAC4 4361/4885AKR1C1 1697/4885HDAC1 4403/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 HDAC4 4423/4885AKR1C1 1317/4885HDAC1 4170/4885

“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.