SCHEMBL22017863

SCHEMBL22017863

CN1CCCCC[C@H](c2nc3c(N)nc4ccccc4c3[nH]2)C1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 1/20 0.46
ADORA3 P0DMS8 10/20 0.46
ADORA1 P30542 3/20 0.46
ADORA2A P29274 2/20 0.46
TMEM97 Q5BJF2 4/20 0.44
DRD3 P35462 3/20 0.44
TSPO P30536 1/20 0.44
HTR2B P41595 1/20 0.44
SIGMAR1 Q99720 2/20 0.42
DRD2 P14416 1/20 0.42
HTR2A P28223 1/20 0.42
HTR2C P28335 1/20 0.42
KCNH2 Q12809 1/20 0.42
TLR7 Q9NYK1 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
SCHEMBL20970204 0.96 PARP1 (0.50) PARP1ADORA3ADORA1ADORA2ATMEM97
SCHEMBL20970140 0.96 PARP1 (0.50) PARP1ADORA3ADORA1ADORA2ATMEM97
SCHEMBL29501901 0.85 ADORA3 (0.60) ADORA3ADORA1ADORA2ATMEM97DRD3
SCHEMBL20970193 0.84 PARP1 (0.46) PARP1ADORA3ADORA1ADORA2ATMEM97
SCHEMBL20970121 0.83 ADORA3 (0.56) ADORA3ADORA1ADORA2ATMEM97DRD3
SCHEMBL19503480 0.76 ADORA3 (0.48) PARP1ADORA3ADORA1ADORA2ATMEM97
SCHEMBL20970142 0.75 ADORA3 (0.47) ADORA3ADORA1ADORA2ATMEM97DRD3
SCHEMBL20970111 0.75 ADORA3 (0.47) ADORA3ADORA1ADORA2ATMEM97DRD3
SCHEMBL20970141 0.74 ADORA3 (0.43) ADORA3ADORA1ADORA2ATMEM97DRD3
SCHEMBL20970112 0.73 ADORA3 (0.43) ADORA3ADORA1ADORA2ATMEM97DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11072612-B2 NLRP3 modulators INNATE TUMOR IMMUNITY, INC. (US) 2021-07-27 US disclosed
US-20200157097-A1 NLRP3 MODULATORS INNATE TUMOR IMMUNITY INC (US) 2020-05-21 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 (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-11072612-B2 NLRP3 modulators NLRP3, NLRP1, NOD1 PARP1 1103/4885ADORA3 486/4885ADORA1 289/4885
US-20200157097-A1 NLRP3 MODULATORS NLRP3, NLRP1, NOD1 PARP1 1103/4885ADORA3 486/4885ADORA1 289/4885

“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.