Sugi Predict

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SCHEMBL6891828

SCHEMBL6891828

Nc1cc(C2CCC(C(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CHEK1 O14757 10/20 0.48
▸ CCNA2 P20248 7/20 0.48
▸ CDK2 P24941 7/20 0.48
▸ CCNA1 P78396 7/20 0.48
▸ PIK3CA P42336 4/20 0.43
▸ AKT1 P31749 2/20 0.40
▸ MTOR P42345 2/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ TP53 P04637 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ ALOX15 P16050 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ GFER P55789 1/20 0.40
▸ KMT2A Q03164 1/20 0.40

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
SCHEMBL6894156 0.94 CHEK1 (0.50) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL10280501 0.85 CHEK1 (0.53) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL2679690 0.85 CHEK1 (0.53) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL6893594 0.83 CHEK1 (0.45) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL595561 0.82 CHEK1 (0.47) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL594036 0.81 CHEK1 (0.58) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL6891509 0.81 NEK2 (0.42) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL6893483 0.80 CHEK1 (0.61) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL6894440 0.80 CHEK1 (0.49) CHEK1CCNA2CDK2CCNA1PIK3CA
SCHEMBL7882498 0.80 CHEK1 (0.53) 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.