SCHEMBL4101832

SCHEMBL4101832

Nc1ncc(-c2cccc(C(F)(F)F)c2)c(NCCCN2CCCC2)n1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 1/20 0.50
ADORA1 P30542 1/20 0.50
ACP1 P24666 2/20 0.49
CTSB P07858 1/20 0.45
CTSS P25774 1/20 0.45
CTSK P43235 1/20 0.45
KCNH2 Q12809 1/20 0.45
DRD2 P14416 5/20 0.44
ADRA1A P35348 5/20 0.44
DRD3 P35462 5/20 0.44
HRH4 Q9H3N8 1/20 0.44
GRIN1 Q05586 3/20 0.44
GRIN2B Q13224 3/20 0.44
IRAK4 Q9NWZ3 1/20 0.44
ITGB3 P05106 1/20 0.43
ITGA2B P08514 1/20 0.43
DHFR P00374 2/20 0.42
KDM4E B2RXH2 1/20 0.42
HPGD P15428 1/20 0.42
ATM Q13315 1/20 0.42

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
SCHEMBL4113293 0.99 ACP1 (0.51) ADORA2AADORA1ACP1CTSBCTSS
SCHEMBL4112833 0.92 ADORA2A (0.47) ADORA2AADORA1ACP1KCNH2DRD2
SCHEMBL4112730 0.90 ADORA2A (0.50) ADORA2AADORA1ACP1DRD2ADRA1A
SCHEMBL4087800 0.88 ADORA2A (0.46) ADORA2AADORA1ACP1KCNH2DRD2
SCHEMBL4078120 0.87 ACP1 (0.52) ADORA2AADORA1ACP1DRD2DRD3
SCHEMBL4100223 0.87 ADORA2A (0.47) ADORA2AADORA1ACP1DRD2ADRA1A
SCHEMBL4074325 0.86 ADORA2A (0.46) ADORA2AADORA1ACP1DRD2ADRA1A
SCHEMBL4099481 0.86 ACP1 (0.53) ADORA2AADORA1ACP1KCNH2DRD2
SCHEMBL4100219 0.86 ADORA2A (0.47) ADORA2AADORA1ACP1DRD2ADRA1A
SCHEMBL4112500 0.85 ACP1 (0.50) ACP1IRAK4DHFR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070293494-A1 2-Anilino-4-(Heterocyclic) Amino-Pyrimidines DJUNG JANE F 2007-12-20 US claimed
US-8354407-B2 2-anilino-4-(heterocyclic)amino-pyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-15 US disclosed
US-20090227586-A1 2-ANILINO-4-(HETEROCYCLIC)AMINO-PYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-10 US disclosed
US-20070293494-A1 2-Anilino-4-(Heterocyclic) Amino-Pyrimidines DJUNG JANE F 2007-12-20 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-20070293494-A1 2-Anilino-4-(Heterocyclic) Amino-Pyrimidines PRKCA, PRKCG, PRKCH ADORA2A 341/4885ADORA1 303/4885ACP1 831/4885
US-20090227586-A1 2-ANILINO-4-(HETEROCYCLIC)AMINO-PYRIMIDINES PRKCA, PRKCG, PRKCH ADORA2A 341/4885ADORA1 303/4885ACP1 831/4885

“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.