SCHEMBL6893658

SCHEMBL6893658

Nc1c(Br)c(CNC2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
JAK1 P23458 1/20 0.42
JAK3 P52333 1/20 0.42
HSP90AA1 P07900 2/20 0.40
CHEK1 O14757 9/20 0.40
CCNA2 P20248 9/20 0.40
CDK2 P24941 9/20 0.40
CCNA1 P78396 9/20 0.40
PDE10A Q9Y233 2/20 0.40
MET P08581 2/20 0.36
PDCD1 Q15116 2/20 0.36
CD274 Q9NZQ7 2/20 0.36
PIK3CA P42336 1/20 0.35
MTOR P42345 1/20 0.35
MAP4K4 O95819 1/20 0.35

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
SCHEMBL7883682 0.91 CHEK1 (0.41) JAK1JAK3HSP90AA1CHEK1CCNA2
SCHEMBL7874894 0.90 MAP4K4 (0.41) JAK1JAK3CHEK1CCNA2CDK2
SCHEMBL7874811 0.90 CHEK1 (0.49) HSP90AA1CHEK1CCNA2CDK2CCNA1
SCHEMBL7879813 0.90 CHEK1 (0.40) HSP90AA1CHEK1CCNA2CDK2CCNA1
SCHEMBL6892935 0.89 CHEK1 (0.40) HSP90AA1CHEK1CCNA2CDK2CCNA1
SCHEMBL7874807 0.89 CHEK1 (0.39) JAK1JAK3HSP90AA1CHEK1CCNA2
SCHEMBL7883136 0.89 JAK1 (0.41) JAK1JAK3HSP90AA1CHEK1CCNA2
SCHEMBL7879086 0.88 CHEK1 (0.39) HSP90AA1CHEK1CCNA2CDK2CCNA1
SCHEMBL7886590 0.88 CHEK1 (0.39) HSP90AA1CHEK1CCNA2CDK2CCNA1
SCHEMBL7883158 0.88 CHEK1 (0.38) JAK1JAK3HSP90AA1CHEK1CCNA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120114739-A1 PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MERCK SHARP & DOHME LLC 2012-05-10 US disclosed
US-20120114739-A1 PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MERCK SHARP & DOHME LLC 2012-05-10 US disclosed
US-20110054013-A1 TETRAHYDROPYRANOCHROMENE GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME CORP. 2011-03-03 US disclosed
US-20110054013-A1 TETRAHYDROPYRANOCHROMENE GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME CORP. 2011-03-03 US disclosed
WO-2010118207-A1 PYRAZOLO [1, 5-A] PYRIMIDINE DERIVATIVES AS MTOR INHIBITORS SCHERING CORPORATION (US) 2010-10-14 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 (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-20110054013-A1 TETRAHYDROPYRANOCHROMENE GAMMA SECRETASE INHIBITORS BACE1, BACE2, PSEN1 JAK1 4716/4885JAK3 4808/4885HSP90AA1 2012/4885
US-20120114739-A1 PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MTOR, RICTOR, RPTOR JAK1 735/4885JAK3 1349/4885HSP90AA1 617/4885

“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.