SCHEMBL56513

SCHEMBL56513

C[C@H](Nc1cc2c(cc1C#N)ncn2-c1cc(C2CC2)[nH]n1)c1ccc(F)cc1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 4/20 0.52
JAK3 P52333 4/20 0.52
NTRK1 P04629 14/20 0.49
AURKA O14965 1/20 0.39
AURKB Q96GD4 1/20 0.39
LIMK1 P53667 1/20 0.38
LIMK2 P53671 1/20 0.38
PSEN1 P49768 1/20 0.36
PSEN2 P49810 1/20 0.36
APH1B Q8WW43 1/20 0.36
NCSTN Q92542 1/20 0.36
APH1A Q96BI3 1/20 0.36
PSENEN Q9NZ42 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
SCHEMBL4693863 0.88 NTRK1 (0.44) JAK2JAK3NTRK1
SCHEMBL56396 0.88 NTRK1 (0.53) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57581 0.84 NTRK1 (0.49) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57024 0.84 JAK2 (0.51) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57021 0.83 NTRK1 (0.50) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57014 0.83 NTRK1 (0.55) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57840 0.82 NTRK1 (0.59) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL57234 0.82 NTRK1 (0.54) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL56702 0.82 NTRK1 (0.46) JAK2JAK3NTRK1AURKAAURKB
SCHEMBL27709592 0.82 NTRK1 (0.46) JAK2JAK3NTRK1AURKAAURKB

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-20120122892-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-05-17 US disclosed
US-8129403-B2 e.g. 2-[9-(5-Cyclopropyl-1H-pyrazol-3-yl)-6-methyl-9H-purin-2-ylamino]-2-(4-fluorophenyl)ethanol; tropomyosin-related kinases (Trk's) inhibitor; anticarcinoganic agent; solid tumors and leukemia ASTRAZENECA AB (SE) 2012-03-06 US disclosed
US-20080176872-A1 Chemical Compounds ASTRAZENECA AB (SE) 2008-07-24 US disclosed
EP-1853588-B1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2008-06-18 EP 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-20080176872-A1 Chemical Compounds TP53, XPOT, KRAS JAK2 812/4885JAK3 2364/4885NTRK1 4732/4885
US-20120122892-A1 CHEMICAL COMPOUNDS TP53, XPOT, KRAS JAK2 873/4885JAK3 2429/4885NTRK1 4681/4885

“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.