SCHEMBL2276643

SCHEMBL2276643

C[C@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
JAK1 P23458 20/20 1.00
JAK2 O60674 9/20 0.67
JAK3 P52333 9/20 0.67
TYK2 P29597 8/20 0.67
CYP3A4 P08684 3/20 0.65
KCNH2 Q12809 1/20 0.62
MAP3K19 Q56UN5 1/20 0.61
BMP2K Q9NSY1 1/20 0.61

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
SCHEMBL12385691 1.00 JAK1 (1.00) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL2276648 1.00 JAK1 (1.00) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL12518826 0.89 JAK1 (0.81) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL12519991 0.89 JAK1 (0.81) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL12385278 0.88 JAK1 (0.79) JAK1JAK2JAK3TYK2MAP3K19
SCHEMBL14603797 0.86 JAK1 (0.75) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL12385698 0.86 JAK1 (0.75) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL13822259 0.86 JAK1 (0.75) JAK1JAK2JAK3TYK2CYP3A4
SCHEMBL2275434 0.85 JAK1 (0.73) JAK1JAK2JAK3TYK2MAP3K19
SCHEMBL2292124 0.85 JAK1 (0.73) JAK1JAK2JAK3TYK2MAP3K19

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8461328-B2 Tricyclic heterocyclic compounds, compositions and methods of use thereof GENENTECH, INC. (US) 2013-06-11 US disclosed
US-8461328-B2 Tricyclic heterocyclic compounds, compositions and methods of use thereof GENENTECH, INC. (US) 2013-06-11 US disclosed
EP-2523957-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF F. Hoffmann-La Roche AG (CH) 2012-11-21 EP disclosed
US-20110201593-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF GENENTECH, INC. (US) 2011-08-18 US disclosed
US-20110201593-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF GENENTECH, INC. (US) 2011-08-18 US disclosed
WO-2011086053-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF F. HOFFMANN-LA ROCHE AG (CH) 2011-07-21 WO 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-20110201593-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF CCNY, CCNA1, CCNA2 JAK1 434/4885JAK2 122/4885JAK3 780/4885

“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.