SCHEMBL10325598

SCHEMBL10325598

c1nc2c(c(N3CCNC4(CC4)C3)n1)CCN2

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKT1S1 Q96B36 14/20 0.43
JAK3 P52333 1/20 0.42
CHRNB2 P17787 3/20 0.35
CHRNA4 P43681 3/20 0.35
CHRNB4 P30926 2/20 0.34
CHRNA3 P32297 2/20 0.34
ROCK2 O75116 1/20 0.34
CHEK1 O14757 1/20 0.33
AURKA O14965 1/20 0.33
RPS6KA5 O75582 1/20 0.33
CHEK2 O96017 1/20 0.33
MAPK3 P27361 1/20 0.33
MAPK1 P28482 1/20 0.33
AKT1 P31749 1/20 0.33
AKT2 P31751 1/20 0.33
RPS6KA1 Q15418 1/20 0.33
PRKD2 Q9BZL6 1/20 0.33
CHRNA1 P02708 1/20 0.33
CHRNG P07510 1/20 0.33
CHRNB1 P11230 1/20 0.33

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
SCHEMBL19011823 0.87 JAK3 (0.52) AKT1S1JAK3CHRNB2CHRNA4CHRNB4
SCHEMBL12568198 0.73 AKT1S1 (0.38) AKT1S1JAK3
SCHEMBL31585568 0.73 AKT1S1 (0.52) AKT1S1
SCHEMBL17979762 0.72 AKT1S1 (0.47) AKT1S1
SCHEMBL31302475 0.70 JAK3 (0.44) JAK3CHRNB2CHRNA4CHRNB4CHRNA3
SCHEMBL2800011 0.70 AKT1S1 (0.53) AKT1S1
SCHEMBL31713196 0.70 ALDH1A1 (0.53) CHRNB2CHRNA4CHRNB4CHRNA3ROCK2
SCHEMBL10325150 0.69 JAK3 (0.50) AKT1S1JAK3
SCHEMBL1048666 0.69 JAK3 (0.80) JAK3AKT2
Hydrochloric Acid SCHEMBL2797277 0.69 AKT1S1 (0.52) AKT1S1

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-20120178740-A1 HETEROCYCLIC COMPOUNDS AS JAK RECEPTOR AND PROTEIN TYROSINE KINASE INHIBITORS LEO PHARMA A/S (DK) 2012-07-12 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-20120178740-A1 HETEROCYCLIC COMPOUNDS AS JAK RECEPTOR AND PROTEIN TYROSINE KINASE INHIBITORS JAK1, JAK2, JAK3 AKT1S1 1359/4885JAK3 3/4885CHRNB2 4026/4885

“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.