SCHEMBL17545945

SCHEMBL17545945

c1nc(O[C@H]2CCCNC2)c2cc[nH]c2n1

nearest known ligand 0.73

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 5/20 0.73
JAK1 P23458 3/20 0.51
JAK2 O60674 2/20 0.51
TRPA1 O75762 2/20 0.45
ROCK1 Q13464 7/20 0.44
ROCK2 O75116 4/20 0.44
PRKX P51817 1/20 0.44
PRKCE Q02156 1/20 0.44
PRKCD Q05655 1/20 0.44
PRKD1 Q15139 1/20 0.44
HPGDS O60760 1/20 0.44
KCNH2 Q12809 2/20 0.44
CDC42BPB Q9Y5S2 2/20 0.42
CDC42BPA Q5VT25 1/20 0.42
IRAK4 Q9NWZ3 1/20 0.42
CHRNB2 P17787 1/20 0.42
CHRNA4 P43681 1/20 0.42
CHEK1 O14757 1/20 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
SCHEMBL3532381 0.85 JAK3 (1.00) JAK3JAK1JAK2TRPA1HPGDS
SCHEMBL20183342 0.83 JAK3 (0.76) JAK3JAK1JAK2TRPA1HPGDS
SCHEMBL20183454 0.80 JAK3 (0.52) JAK3JAK1JAK2TRPA1ROCK1
SCHEMBL4804079 0.78 JAK3 (0.44) JAK3JAK1JAK2ROCK1ROCK2
SCHEMBL1980392 0.77 JAK3 (0.74) JAK3JAK1JAK2TRPA1HPGDS
SCHEMBL17546641 0.76 JAK3 (0.68) JAK3JAK1JAK2TRPA1HPGDS
SCHEMBL28345670 0.74 JAK3 (0.59) JAK3JAK1JAK2HPGDS
SCHEMBL16765136 0.72 HPGDS (0.74) JAK3JAK1JAK2HPGDSIRAK4
SCHEMBL16765135 0.72 HPGDS (0.74) JAK3JAK1JAK2HPGDSIRAK4
SCHEMBL18419023 0.72 HPGDS (0.74) JAK3JAK1JAK2HPGDSIRAK4

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-20170027956-A1 HETEROCYCLIC TYROSINE KINASE INHIBITORS BIOGEN IDEC MA INC. 2017-02-02 US disclosed
US-9273028-B2 Heterocyclic tyrosine kinase inhibitors BIOGEN MA INC. (US) 2016-03-01 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-20170027956-A1 HETEROCYCLIC TYROSINE KINASE INHIBITORS TEC, ABL1, LCK JAK3 154/4885JAK1 120/4885JAK2 127/4885

“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.