SCHEMBL616340

SCHEMBL616340

CN1C(=O)C2CCCC2N(C2CCCC2)c2nc(Nc3ccc(C(N)=O)cc3)ncc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PLK1 P53350 14/20 1.00
MAPK7 Q13164 2/20 1.00
DYRK1A Q13627 1/20 1.00
BRD4 O60885 6/20 0.59
TAF1 P21675 2/20 0.59
PLK3 Q9H4B4 11/20 0.56
PLK2 Q9NYY3 11/20 0.56
PARP1 P09874 2/20 0.55
BRDT Q58F21 2/20 0.49
PIP4K2A P48426 1/20 0.49
PIP4K2B P78356 1/20 0.49

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
SCHEMBL10098775 1.00 PLK1 (1.00) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL618240 0.86 PLK1 (0.75) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL10098789 0.86 PLK1 (0.75) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL18271784 0.83 MAPK7 (0.81) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL619956 0.82 PLK1 (0.69) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL10098794 0.82 PLK1 (0.69) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL10098798 0.80 MAPK7 (1.00) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL618023 0.80 MAPK7 (1.00) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL10098781 0.80 PLK1 (0.69) PLK1MAPK7DYRK1ABRD4TAF1
SCHEMBL618641 0.80 PLK1 (0.69) PLK1MAPK7DYRK1ABRD4TAF1

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-20180362545-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. (US) 2018-12-20 US claimed
US-20120040961-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE (US) 2012-02-16 US claimed
EP-3828185-A2 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS Dana Farber Cancer Institute, Inc. (US) 2021-06-02 EP disclosed
US-10383847-B2 Compositions and methods to improve the therapeutic benefit of indirubin and analogs thereof, including meisoindigo BROWN DENNIS M (US) 2019-08-20 US disclosed
US-20160243077-A1 COMPOSITIONS AND METHODS TO IMPROVE THE THERAPEUTIC BENEFIT OF INDIRUBIN AND ANALOGS THEREOF, INCLUDING MEISOINDIGO BROWN DENNIS M (US) 2016-08-25 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 (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-20120040961-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS BRSK2, BRSK1, TAOK3 PLK1 109/4885MAPK7 263/4885DYRK1A 363/4885
US-10383847-B2 Compositions and methods to improve the therapeutic benefit of indirubin and analogs thereof, including meisoindigo NEK9, NEK7, NEK3 PLK1 31/4885MAPK7 295/4885DYRK1A 670/4885
US-20180362545-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS BRSK2, STK3, BRSK1 PLK1 110/4885MAPK7 253/4885DYRK1A 350/4885
US-20160243077-A1 COMPOSITIONS AND METHODS TO IMPROVE THE THERAPEUTIC BENEFIT OF INDIRUBIN AND ANALOGS THEREOF, INCLUDING MEISOINDIGO NEK9, NEK7, NEK3 PLK1 31/4885MAPK7 295/4885DYRK1A 670/4885

“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.