SCHEMBL3064076

SCHEMBL3064076

[2H]C([2H])([2H])c1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1

nearest known ligand 0.66

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ABL1 P00519 14/20 0.66
BCR P11274 12/20 0.66
PRKCA P17252 6/20 0.66
EGFR P00533 6/20 0.66
SRC P12931 1/20 0.66
PLK1 P53350 1/20 0.56
PDGFRB P09619 5/20 0.55
PDGFRA P16234 5/20 0.55
KIT P10721 1/20 0.52
JAK3 P52333 1/20 0.52
BTK Q06187 1/20 0.52
ITK Q08881 1/20 0.52
PRKCD Q05655 1/20 0.50

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
SCHEMBL29364396 0.93 ABL1 (0.69) ABL1BCRPRKCAEGFRSRC
SCHEMBL1550 0.93 ABL1 (0.69) ABL1BCRPRKCAEGFRSRC
Water SCHEMBL28827802 0.92 ABL1 (0.68) ABL1BCRPRKCAEGFRSRC
Alcohol SCHEMBL28827807 0.88 ABL1 (0.63) ABL1BCRPRKCAEGFRSRC
SCHEMBL3861941 0.86 ABL1 (0.69) ABL1BCRPRKCAEGFRSRC
SCHEMBL13899260 0.84 ABL1 (0.67) ABL1BCRPRKCAEGFRSRC
SCHEMBL14763670 0.84 ABL1 (0.61) ABL1BCRPRKCAEGFRSRC
SCHEMBL3864409 0.84 ABL1 (0.66) ABL1BCRPRKCAEGFRSRC
SCHEMBL20237243 0.83 ABL1 (0.57) ABL1BCRPRKCAEGFRSRC
SCHEMBL14938216 0.83 ABL1 (0.85) ABL1BCRPRKCAEGFRSRC

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-20130121963-A1 N-PHENYL-2-PYRIMIDINEAMINE DERIVATIVES CONCERT PHARMACEUTICALS INC. (US) 2013-05-16 US disclosed
US-20100221221-A1 N-PHENYL-2-PYRIMIDINEAMINE DERIVATIVES CONCERT PHARMACEUTICALS INC. (US) 2010-09-02 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-20130121963-A1 N-PHENYL-2-PYRIMIDINEAMINE DERIVATIVES NME2, NME1, ABL1 ABL1 3/4885BCR 841/4885PRKCA 312/4885
US-20100221221-A1 N-PHENYL-2-PYRIMIDINEAMINE DERIVATIVES NME2, NME1, ABL1 ABL1 3/4885BCR 841/4885PRKCA 312/4885

“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.