SCHEMBL56716

SCHEMBL56716

C[C@H](Nc1cc(Nc2cc(C3CC3)[nH]n2)c(N)c(C(N)=O)c1)c1ccc(F)cc1

nearest known ligand 0.54

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NTRK1 P04629 16/20 0.54
JAK2 O60674 2/20 0.51
JAK3 P52333 2/20 0.51
CCNA2 P20248 2/20 0.41
CDK2 P24941 2/20 0.41
CCNA1 P78396 2/20 0.41

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
SCHEMBL56717 1.00 NTRK1 (0.54) NTRK1JAK2JAK3CCNA2CDK2
SCHEMBL2634458 0.83 NTRK1 (0.60) NTRK1JAK2JAK3
SCHEMBL56774 0.83 JAK2 (0.66) NTRK1JAK2JAK3
SCHEMBL56775 0.83 JAK2 (0.66) NTRK1JAK2JAK3
SCHEMBL2568031 0.80 JAK2 (0.70) NTRK1JAK2JAK3
SCHEMBL2568030 0.80 JAK2 (0.70) NTRK1JAK2JAK3
SCHEMBL2634555 0.78 NTRK1 (0.60) NTRK1JAK2JAK3
SCHEMBL2634156 0.78 NTRK1 (0.72) NTRK1JAK2JAK3
SCHEMBL2634508 0.77 NTRK1 (0.62) NTRK1JAK2JAK3
SCHEMBL57628 0.76 NTRK1 (0.66) NTRK1JAK2JAK3

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 NTRK1 4732/4885JAK2 812/4885JAK3 2364/4885
US-20120122892-A1 CHEMICAL COMPOUNDS TP53, XPOT, KRAS NTRK1 4681/4885JAK2 873/4885JAK3 2429/4885

“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.