Sugi Predict

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SCHEMBL6891386

SCHEMBL6891386

Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CHEK1 O14757 13/20 0.47
▸ CCNA2 P20248 12/20 0.47
▸ CDK2 P24941 12/20 0.47
▸ CCNA1 P78396 12/20 0.47
▸ RPS6KA4 O75676 1/20 0.42
▸ STK10 O94804 1/20 0.42
▸ LATS1 O95835 1/20 0.42
▸ PAK4 O96013 1/20 0.42
▸ RET P07949 1/20 0.42
▸ PIM1 P11309 1/20 0.42
▸ NQO2 P16083 1/20 0.42
▸ CSNK2A2 P19784 1/20 0.42
▸ MARK3 P27448 1/20 0.42
▸ MAP2K2 P36507 1/20 0.42
▸ TGFBR2 P37173 1/20 0.42
▸ PRKCI P41743 1/20 0.42
▸ PSMC4 P43686 1/20 0.42
▸ PRKCD Q05655 1/20 0.42
▸ MAP2K5 Q13163 1/20 0.42
▸ MAP3K1 Q13233 1/20 0.42

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
SCHEMBL6895952 0.89 CHEK1 (0.53) CHEK1CCNA2CDK2CCNA1RPS6KA4
SCHEMBL7885654 0.89 CHEK1 (0.46) CHEK1CCNA2CDK2CCNA1RPS6KA4
SCHEMBL7880719 0.89 CHEK1 (0.42) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL10238717 0.87 PIK3CA (0.37) CHEK1CCNA2CDK2CCNA1PIM1
SCHEMBL7883729 0.87 PIK3CA (0.37) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL2685713 0.86 CHEK1 (0.45) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL2687675 0.86 PIK3CA (0.40) PIK3CAEGFRFGFR2MTORAKT1
SCHEMBL10234753 0.86 NPC1 (0.40) CHEK1CCNA2CDK2CCNA1RET
SCHEMBL7882545 0.86 PIK3CA (0.40) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL10328224 0.86 PIK3CA (0.41) CHEK1CCNA2CDK2CCNA1PIK3CA

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 CHEK1 2755/4885CCNA2 2265/4885CDK2 457/4885
US-20120114739-A1 PYRAZOLO[1,5-a]PYRIMIDINE DERIVATIVES AS mTOR INHIBITORS MTOR, RICTOR, RPTOR CHEK1 461/4885CCNA2 2476/4885CDK2 165/4885

“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.