SCHEMBL12728604

SCHEMBL12728604

CCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CNC(CC)CC)n1

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ALK Q9UM73 12/20 0.53
INSR P06213 6/20 0.53
IGF1R P08069 4/20 0.53
AXL P30530 5/20 0.46
ZAP70 P43403 1/20 0.43
ROS1 P08922 1/20 0.42
EGFR P00533 2/20 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
SCHEMBL12728609 0.93 ALK (0.61) ALKINSRIGF1RAXLZAP70
SCHEMBL12728606 0.90 ALK (0.53) ALKINSRIGF1RAXLZAP70
SCHEMBL12728612 0.86 ALK (0.62) ALKINSRIGF1RAXLZAP70
SCHEMBL12781622 0.86 ZAP70 (0.57) ALKINSRIGF1RZAP70ROS1
SCHEMBL12780486 0.85 ALK (0.54) ALKINSRIGF1RAXLZAP70
SCHEMBL12728617 0.85 ALK (0.50) ALKINSRIGF1RAXLZAP70
SCHEMBL12729643 0.84 ALK (0.56) ALKINSRIGF1RZAP70ROS1
SCHEMBL12780017 0.84 ALK (0.55) ALKINSRIGF1RAXLZAP70
SCHEMBL12780193 0.84 ALK (0.53) ALKINSRIGF1RAXLZAP70
SCHEMBL12892748 0.84 ALK (0.64) ALKINSRZAP70ROS1EGFR

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-20110098280-A1 2,4-PYRIMIDINEDIAMINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS NOVARTIS AG (CH) 2011-04-28 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-20110098280-A1 2,4-PYRIMIDINEDIAMINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS TYMS, TYMP, DPYD ALK 3384/4885INSR 3201/4885IGF1R 4627/4885

“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.