SCHEMBL3306844

SCHEMBL3306844

Cc1cccc(C(=O)O)c1Nc1c(-c2cc3nccnc3c(F)c2F)c(C)nn1-c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 14/20 0.53
ADORA2B P29275 2/20 0.48
ADORA2A P29274 1/20 0.48
ADORA3 P0DMS8 1/20 0.43
KDM4E B2RXH2 1/20 0.38
MAPT P10636 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
DHODH Q02127 1/20 0.36
RIPK1 Q13546 2/20 0.36
NTRK1 P04629 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
SCHEMBL1818978 0.92 ADORA1 (0.62) ADORA1ADORA2BADORA2AADORA3
SCHEMBL3306153 0.91 ADORA1 (0.51) ADORA1ADORA2BADORA2AADORA3KDM4E
SCHEMBL1818419 0.89 ADORA1 (0.61) ADORA1ADORA2BADORA2AADORA3KDM4E
SCHEMBL1813617 0.86 ADORA1 (0.71) ADORA1ADORA2BADORA2AADORA3DHODH
SCHEMBL3306745 0.86 ADORA1 (0.61) ADORA1ADORA2BADORA2AADORA3
SCHEMBL3305201 0.84 ADORA1 (0.58) ADORA1ADORA2BADORA2AADORA3
SCHEMBL1815311 0.84 ADORA1 (0.50) ADORA1ADORA2BADORA2AADORA3SMN1; SMN2
SCHEMBL3306840 0.83 ADORA1 (0.54) ADORA1ADORA2BADORA2AADORA3KDM4E
SCHEMBL1817422 0.83 ADORA1 (0.76) ADORA1ADORA2BADORA2AADORA3
SCHEMBL1817431 0.82 ADORA1 (0.57) ADORA1ADORA2BADORA2AADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100099681-A1 SUBSTITUTED 5-AMINOPYRAZOLES AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-04-22 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 (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-20100099681-A1 SUBSTITUTED 5-AMINOPYRAZOLES AND USE THEREOF CYP3A5, ABAT, TPMT ADORA1 724/4885ADORA2B 379/4885ADORA2A 596/4885

“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.