SCHEMBL835098

SCHEMBL835098

NC(=NO)C1(c2ccccc2)CCCC1

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AKR1C1 Q04828 1/20 0.55
HDAC4 P56524 2/20 0.49
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
SMN1; SMN2 Q16637 3/20 0.42
HTT P42858 2/20 0.42
LMNA P02545 2/20 0.41
NPSR1 Q6W5P4 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
DPP4 P27487 1/20 0.41
GAA P10253 1/20 0.40
ALDH1A1 P00352 1/20 0.40
HSD11B1 P28845 1/20 0.40

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
SCHEMBL876037 0.92 AKR1C1 (0.44) AKR1C1HDAC4MEN1KMT2AHSD11B1
SCHEMBL838361 0.92 AKR1C1 (0.44) AKR1C1HDAC4MEN1KMT2AHSD11B1
SCHEMBL10240410 0.81 HDAC1 (0.41) AKR1C1HDAC4SMN1; SMN2LMNAL3MBTL1
SCHEMBL10240412 0.80 HDAC1 (0.43) AKR1C1HDAC4MEN1KMT2ALMNA
SCHEMBL14491581 0.80 ALDH1A1 (0.35) AKR1C1HDAC4MEN1KMT2ASMN1; SMN2
SCHEMBL23578120 0.78 HSD11B1 (0.47) HDAC4LMNAALDH1A1HSD11B1
SCHEMBL8159437 0.78 HSD11B1 (0.47) HDAC4LMNAALDH1A1HSD11B1
SCHEMBL10240359 0.78 HDAC1 (0.38) AKR1C1HDAC4SMN1; SMN2LMNAALDH1A1
SCHEMBL10262830 0.76 OPRL1 (0.57) MEN1KMT2ANPSR1ALDH1A1
SCHEMBL3663470 0.76 AKR1C1 (0.59) AKR1C1HDAC4MEN1KMT2ASMN1; SMN2

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 AKR1C1 1232/4885HDAC4 4425/4885MEN1 2432/4885
US-20110257205-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS GPR84, GPR88, XDH AKR1C1 1697/4885HDAC4 4361/4885MEN1 2894/4885
US-20100179128-A1 XANTHINE DERIVATIVES AS SELECTIVE HM74A AGONISTS XDH, GPR84, GPR88 AKR1C1 1317/4885HDAC4 4423/4885MEN1 2661/4885

“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.