SCHEMBL4184580

SCHEMBL4184580

CC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.58
HPGD P15428 2/20 0.58
SLC18A3 Q16572 1/20 0.57
QDPR P09417 2/20 0.56
MAPT P10636 2/20 0.50
GAA P10253 1/20 0.49
LMNA P02545 2/20 0.47
DPP4 P27487 1/20 0.47
FAAH O00519 1/20 0.46
HTT P42858 1/20 0.46
KMT2A Q03164 1/20 0.45
MAPK1 P28482 1/20 0.45
HSD11B1 P28845 1/20 0.44
MGLL Q99685 1/20 0.44
EPHX2 P34913 1/20 0.43

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
SCHEMBL853823 0.86 SLC18A3 (0.58) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL520243 0.83 ALDH1A1 (0.55) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL31488955 0.83 NAMPT (0.54) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL21526510 0.82 SLC18A3 (0.54) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL1476579 0.81 SLC18A3 (0.53) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL4736392 0.81 MAPT (0.65) ALDH1A1SLC18A3MAPTLMNAFAAH
SCHEMBL520922 0.81 KMT2A (0.53) ALDH1A1HPGDSLC18A3MAPTGAA
SCHEMBL426360 0.81 SLC18A3 (0.58) ALDH1A1HPGDSLC18A3QDPRMAPT
SCHEMBL9827365 0.80 ALDH1A1 (0.64) ALDH1A1HPGDSLC18A3MAPTGAA
Iodide SCHEMBL9828350 0.80 SLC18A3 (0.49) ALDH1A1HPGDSLC18A3MAPTGAA

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
US-8324225-B2 Pyrrolopyrimidine compounds and their uses NOVARTIS AG (CH) 2012-12-04 US disclosed
US-8324225-B2 Pyrrolopyrimidine compounds and their uses NOVARTIS AG (CH) 2012-12-04 US disclosed
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES ASTEX THERAPEUTICS LIMITED (GB) 2012-08-16 US disclosed
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES ASTEX THERAPEUTICS LIMITED (GB) 2012-08-16 US disclosed
US-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses ASTEX THERAPEUTICS LTD. 2009-12-24 US disclosed
US-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses ASTEX THERAPEUTICS LTD. 2009-12-24 US disclosed
EP-2029145-A2 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES Novartis Ag (CH) 2009-03-04 EP disclosed
WO-2007140222-A2 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES NOVARTIS AG (CH) 2007-12-06 WO 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-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses PRKDC, TK2, PNKP ALDH1A1 1780/4885HPGD 824/4885SLC18A3 4480/4885
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES PRKDC, TK2, PNKP ALDH1A1 1780/4885HPGD 824/4885SLC18A3 4480/4885

“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.