SCHEMBL4099757

SCHEMBL4099757

CCc1cnc(-c2cnc(N3CCC(C(=O)OC)CC3)c([N+](=O)[O-])c2)o1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.46
OPRK1 P41145 2/20 0.45
TDP1 Q9NUW8 1/20 0.45
NEK2 P51955 1/20 0.39
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 3/20 0.38
HTT P42858 2/20 0.38
TP53 P04637 1/20 0.38
CTSB P07858 1/20 0.38
GPR119 Q8TDV5 3/20 0.37
LMNA P02545 1/20 0.36
VCAM1 P19320 1/20 0.36
MAPK1 P28482 1/20 0.36

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
SCHEMBL5316300 0.90 RHOA (0.41) MAPTOPRK1TDP1NEK2ALDH1A1
SCHEMBL4103444 0.90 RHOA (0.41) MAPTOPRK1TDP1NEK2ALDH1A1
SCHEMBL4097357 0.86 KDM4E (0.42) MAPTNEK2KDM4EALDH1A1TP53
SCHEMBL4110344 0.85 NEK2 (0.45) MAPTOPRK1NEK2KDM4ELMNA
SCHEMBL5610909 0.85 KDM4E (0.41) MAPTNEK2KDM4EALDH1A1LMNA
SCHEMBL4103864 0.84 KDM4E (0.40) MAPTNEK2KDM4EALDH1A1LMNA
SCHEMBL4109151 0.84 OPRK1 (0.40) MAPTOPRK1ALDH1A1HTTTP53
SCHEMBL4098866 0.83 KDM4E (0.40) MAPTOPRK1NEK2KDM4EALDH1A1
SCHEMBL4098179 0.83 NEK2 (0.39) MAPTOPRK1NEK2KDM4EALDH1A1
SCHEMBL4104992 0.82 NEK2 (0.39) MAPTOPRK1NEK2KDM4EALDH1A1

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
US-20090227555-A2 Novel Pyridine Compounds ASTRAZENECA AB (SE) 2009-09-10 US disclosed
US-20090042852-A1 Novel Pyridine Compounds ASTRAZENECA AB (SE) 2009-02-12 US disclosed
CN-101137643-A Novel pyridine compounds ASTRAZENECA AB (SE) 2008-03-05 CN disclosed
EP-1836189-A1 NOVEL PYRIDINE COMPOUNDS AstraZeneca AB (SE) 2007-09-26 EP disclosed
WO-2006073361-A9 NOVEL PYRIDINE COMPOUNDS ASTRAZENECA AB (SE) 2007-08-02 WO disclosed
WO-2006073361-A1 NOVEL PYRIDINE COMPOUNDS ASTRAZENECA AB (SE) 2006-07-13 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-20090042852-A1 Novel Pyridine Compounds P2RY12, P2RY11, P2RY1 MAPT 3696/4885OPRK1 737/4885TDP1 1481/4885
US-20090227555-A2 Novel Pyridine Compounds P2RY12, P2RY1, P2RY11 MAPT 4295/4885OPRK1 1185/4885TDP1 1385/4885

“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.