SCHEMBL617592

SCHEMBL617592

CCC(=O)N1CCC2(CCN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)O)cc5)o4)n3)C2)C1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GHSR Q92847 1/20 0.35
RET P07949 8/20 0.34
ATR Q13535 2/20 0.34
CKS1B P61024 4/20 0.33
SKP1 P63208 4/20 0.33
SKP2 Q13309 4/20 0.33
ENPP2 Q13822 2/20 0.32
ATXN2 Q99700 1/20 0.32
CYP11B2 P19099 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HSD17B10 Q99714 1/20 0.32
SCD5 Q86SK9 1/20 0.31

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
SCHEMBL615035 0.97 GHSR (0.35) GHSRRETATRCKS1BSKP1
SCHEMBL618532 0.85 CKS1B (0.42) RETATRCKS1BSKP1SKP2
SCHEMBL615205 0.84 CKS1B (0.47) RETATRCKS1BSKP1SKP2
SCHEMBL614750 0.80 ATR (0.37) RETATRCKS1BSKP1SKP2
SCHEMBL616677 0.78 IDH1 (0.40) ATRCKS1BSKP1SKP2
SCHEMBL617707 0.78 ATR (0.34) ATRCKS1BSKP1SKP2
SCHEMBL10289913 0.78 ATR (0.34) RETATRCKS1BSKP1SKP2
SCHEMBL615316 0.78 ATR (0.43) ATRALDH1A1
SCHEMBL615273 0.78 ATR (0.35) RETATRCKS1BSKP1SKP2
SCHEMBL617195 0.76 ATR (0.37) RETATRCKS1BSKP1SKP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-04-24 US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 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 (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-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 GHSR 4016/4885RET 505/4885ATR 1/4885
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 GHSR 4016/4885RET 505/4885ATR 1/4885

“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.