SCHEMBL13256809

SCHEMBL13256809

CCn1nc(NC(=O)[C@@H]2CCCCN2)nc1-c1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSC P53634 1/20 0.42
WNT1 P04628 2/20 0.41
GSK3B P49841 2/20 0.41
DYRK1A Q13627 2/20 0.41
KHK P50053 1/20 0.40
HDAC2 Q92769 1/20 0.40
ADORA1 P30542 3/20 0.39
ADORA2A P29274 2/20 0.39
ADORA3 P0DMS8 1/20 0.39
SLC6A2 P23975 3/20 0.39
SLC6A3 Q01959 3/20 0.39
SLC6A4 P31645 2/20 0.39
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
RAB9A P51151 1/20 0.39
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
TSHR P16473 1/20 0.38
SCN9A Q15858 1/20 0.38

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
SCHEMBL13257170 0.78 KHK (0.49) CTSCWNT1GSK3BDYRK1AKHK
SCHEMBL16255088 0.76 ADORA3 (0.50) ADORA1ADORA3ALDH1A1LMNACYP2C9
SCHEMBL22060739 0.74 MAPK1 (0.51) WNT1GSK3BDYRK1AKHKHDAC2
SCHEMBL13256997 0.74 CNR2 (0.48) LMNAJAK1
SCHEMBL3711811 0.73 MEN1 (0.54) ALDH1A1LMNA
SCHEMBL13256989 0.73 CNR2 (0.51) ALDH1A1LMNACYP3A4CYP2D6TSHR
SCHEMBL3790780 0.73 CNR2 (0.51) ALDH1A1LMNACYP3A4CYP2D6TSHR
SCHEMBL16253075 0.73 KDM4E (0.49) CTSCWNT1GSK3BDYRK1AKHK
SCHEMBL13257156 0.73 KDM4E (0.49) CTSCWNT1GSK3BDYRK1AKHK
SCHEMBL16253042 0.73 ADORA1 (0.53) ADORA1ALDH1A1LMNARAB9ATSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8889670-B2 Heterocyclic compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-18 US disclosed
US-20110312944-A1 Heterocyclic Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-22 US disclosed
WO-2010096371-A2 HETEROCYCLIC COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-08-26 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 (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-20110312944-A1 Heterocyclic Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 CTSC 2137/4885WNT1 2420/4885GSK3B 1945/4885

“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.