SCHEMBL18050993

SCHEMBL18050993

CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CDK2 P24941 8/20 0.44
▸ CDK9 P50750 7/20 0.44
▸ CDK5 Q00535 3/20 0.44
▸ CDK5R1 Q15078 3/20 0.44
▸ CDK7 P50613 3/20 0.44
▸ CCNH P51946 3/20 0.44
▸ CCNT1 O60563 1/20 0.44
▸ CCNA2 P20248 1/20 0.44
▸ CCNE1 P24864 1/20 0.44
▸ POLB P06746 1/20 0.43
▸ KCNN3 Q9UGI6 1/20 0.43
▸ ALDH1A1 P00352 2/20 0.42
▸ GAA P10253 1/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.42
▸ MEN1 O00255 2/20 0.41
▸ MAPT P10636 2/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ MNAT1 P51948 2/20 0.40
▸ CYP1A2 P05177 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39

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
SCHEMBL18051068 0.87 KCNN3 (0.46) POLBKCNN3ALDH1A1GAAL3MBTL1
SCHEMBL18072871 0.87 CDK2 (0.47) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL18051011 0.85 CDK9 (0.53) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL19896527 0.85 CDK2 (0.48) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL18050975 0.84 CDK2 (0.45) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL18072717 0.84 CDK2 (0.41) CDK2CDK9CDK5CDK5R1CCNT1
SCHEMBL30716171 0.82 POLB (0.48) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL9927210 0.79 CDK2 (0.52) CDK2CDK9CDK5CDK5R1CDK7
SCHEMBL18072848 0.79 CDK2 (0.64) CDK2CDK9CDK7CCNHMNAT1
SCHEMBL18051111 0.79 KCNN3 (0.64) CDK2CDK9CDK5CDK5R1CDK7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117843642-A Difunctional compound and application thereof 麦科萨药业(苏州)有限公司 2024-04-09 — — CN disclosed
WO-2023227125-A1 NEW FUSED-HETEROCYCLIC COMPOUND AS CDK INHIBITOR AND USE THEREOF 杭州德睿智药科技有限公司 2023-11-30 — — WO disclosed
US-20220281871-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2022-09-08 — — US disclosed
US-11186576-B2 Pyrazolo[1,5-A][1,3,5]triazine and pyrazolo[1,5-A]pyrimidine derivatives as CDK inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2021-11-30 — — US disclosed
US-11186576-B2 Pyrazolo[1,5-A][1,3,5]triazine and pyrazolo[1,5-A]pyrimidine derivatives as CDK inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2021-11-30 — — US disclosed
EP-3268000-B1 PYRAZOLO[1,5-A][1,3,5]TRIAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AS CDK INHIBITORS AURIGENE DISCOVERY TECH LTD (IN) 2021-08-04 — — EP disclosed
US-20180258092-A9 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2018-09-13 — — US disclosed
US-20180057497-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2018-03-01 — — US disclosed
US-20180057497-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2018-03-01 — — US disclosed
US-20180057497-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2018-03-01 — — US disclosed
EP-3268000-A2 PYRAZOLO[1,5-A][1,3,5]TRIAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AS CDK INHIBITORS Aurigene Discovery Technologies Limited (IN) 2018-01-17 — — EP disclosed
WO-2016142855-A2 PYRAZOLO[1,5-A][1,3,5]TRIAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AS CDK INHIBITORS AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2016-09-15 — — WO disclosed
WO-2016142855-A2 PYRAZOLO[1,5-A][1,3,5]TRIAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AS CDK INHIBITORS AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2016-09-15 — — 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 (4 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-20180057497-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors CDK15, CDK1, CDK19 CDK2 13/4885CDK9 8/4885CDK5 21/4885
US-20220281871-A1 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors CDK15, CDK13, CDK1 CDK2 16/4885CDK9 10/4885CDK5 21/4885
US-11186576-B2 Pyrazolo[1,5-A][1,3,5]triazine and pyrazolo[1,5-A]pyrimidine derivatives as CDK inhibitors CDK15, CDK1, CDK19 CDK2 13/4885CDK9 8/4885CDK5 21/4885
US-20180258092-A9 Pyrazolo[1,5-A][1,3,5]Triazine and Pyrazolo[1,5-A]Pyrimidine Derivatives as CDK Inhibitors CDK15, CDK1, CDK19 CDK2 13/4885CDK9 8/4885CDK5 21/4885

“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.

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