SCHEMBL239997

SCHEMBL239997

O=C(Nc1cccnc1)N[C@@H]1CCN(Cc2ccccc2)C1

nearest known ligand 0.67

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 4/20 0.67
DRD4 P21917 4/20 0.67
DRD3 P35462 3/20 0.67
KMT2A Q03164 2/20 0.67
SIGMAR1 Q99720 2/20 0.61
EPHX2 P34913 1/20 0.59
CCR3 P51677 2/20 0.58
DCUN1D1 Q96GG9 3/20 0.58
POLB P06746 2/20 0.58
ALDH1A1 P00352 1/20 0.58
UBE2M P61081 1/20 0.55
F10 P00742 1/20 0.54
HPN P05981 1/20 0.54
PRSS1 P07477 1/20 0.54
PRSS2 P07478 1/20 0.54
PRSS3 P35030 1/20 0.54
HGFAC Q04756 1/20 0.54
ST14 Q9Y5Y6 1/20 0.54
CHRNA7 P36544 1/20 0.53

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
SCHEMBL239998 1.00 DRD2 (0.67) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL239527 0.83 DRD4 (0.71) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL239528 0.83 DRD4 (0.71) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL13663055 0.83 DRD2 (0.64) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL31616395 0.82 DRD2 (0.73) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL31616444 0.82 DRD2 (0.73) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL12676976 0.82 DRD4 (0.73) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL31616464 0.82 DRD2 (0.73) DRD2DRD4DRD3KMT2ASIGMAR1
SCHEMBL7656471 0.82 SIGMAR1 (0.65) DRD2DRD4SIGMAR1ALDH1A1
SCHEMBL31616407 0.81 KMT2A (0.69) DRD2DRD4DRD3KMT2ASIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8318750-B2 Organic compounds NOVARTIS AG (NL) 2012-11-27 US disclosed
US-8258141-B2 Organic compounds NOVARTIS AG (CH) 2012-09-04 US disclosed
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 EP disclosed
US-20120004212-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
US-20120004247-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 EP disclosed
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 US disclosed
EP-2013211-A2 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS Novartis AG (CH) 2009-01-14 EP disclosed
WO-2007121920-A2 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 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 (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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 DRD2 651/4885DRD4 352/4885DRD3 282/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 DRD2 651/4885DRD4 352/4885DRD3 282/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 DRD2 651/4885DRD4 352/4885DRD3 282/4885

“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.