SCHEMBL3547171

SCHEMBL3547171

COC(=O)CCN(c1ccccc1)c1nc(Cl)ncc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 15/20 0.45
THRB P10828 1/20 0.42
MEN1 O00255 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GAA P10253 1/20 0.41
MAPK1 P28482 1/20 0.41
KMT2A Q03164 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
LMNA P02545 1/20 0.40
MAPT P10636 1/20 0.38

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
SCHEMBL1204074 0.90 PIN1 (0.43) PIN1THRBMEN1ALDH1A1MAPK1
SCHEMBL3547170 0.79 PIN1 (0.44) PIN1ALDH1A1MAPT
SCHEMBL3648698 0.78 LMNA (0.38) PIN1THRBMEN1ALDH1A1GAA
SCHEMBL1204064 0.78 PIN1 (0.38) PIN1MEN1ALDH1A1GAAMAPK1
SCHEMBL4089261 0.77 PIN1 (0.43) PIN1ALDH1A1L3MBTL1MAPT
SCHEMBL1203321 0.76 ALDH1A1 (0.38) PIN1MEN1ALDH1A1GAAMAPK1
SCHEMBL1203811 0.76 ALDH1A1 (0.40) PIN1MEN1ALDH1A1GAAMAPK1
SCHEMBL1288393 0.76 PIN1 (0.43) PIN1ALDH1A1MAPT
SCHEMBL31425883 0.75 PIN1 (0.43) PIN1MAPK1LMNAMAPT
SCHEMBL1204212 0.75 PIN1 (0.35) PIN1MEN1ALDH1A1GAAMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170260208-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. (US) 2017-09-14 US disclosed
US-20170260208-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. (US) 2017-09-14 US disclosed
US-9701683-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2017-07-11 US disclosed
US-9701683-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2017-07-11 US disclosed
US-20160347755-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. 2016-12-01 US disclosed
US-9464091-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2016-10-11 US disclosed
US-9464091-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2016-10-11 US disclosed
US-20160122357-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. 2016-05-05 US disclosed
US-20160122357-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE, INC. 2016-05-05 US disclosed
US-9266890-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2016-02-23 US disclosed
US-9266890-B2 Pyrimido-diazepinone kinase scaffold compounds and methods of treating disorders DANA-FARBER CANCER INSTITUTE, INC. (US) 2016-02-23 US disclosed
US-20120040961-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE (US) 2012-02-16 US disclosed
US-20120040961-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA-FARBER CANCER INSTITUTE (US) 2012-02-16 US disclosed
WO-2010080712-A2 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS DANA FARBER CANCER INSTITUTE (US) 2010-07-15 WO disclosed
US-7709471-B2 Compounds ASTRAZENECA AB (SE) 2010-05-04 US disclosed
CN-101511836-A Fused pyrimido compounds ASTRAZENECA AB (SE) 2009-08-19 CN disclosed
EP-2046793-A2 FUSED PYRIMIDO COMPOUNDS AstraZeneca AB (SE) 2009-04-15 EP disclosed
WO-2008003958-A2 FUSED PYRIMIDO COMPOUNDS ASTRAZENECA AB (SE) 2008-01-10 WO disclosed
US-20080009482-A1 NOVEL COMPOUNDS ASTRAZENECA AB (SE) 2008-01-10 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 (5 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 PIN1 3878/4885THRB 1123/4885MEN1 2914/4885
US-20160122357-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS BRSK2, STK3, BRSK1 PIN1 4074/4885THRB 938/4885MEN1 2505/4885
US-20080009482-A1 NOVEL COMPOUNDS CYP11B2, CYP11B1, CYP46A1 PIN1 2833/4885THRB 3081/4885MEN1 1408/4885
US-20160347755-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS BRSK2, STK3, BRSK1 PIN1 4107/4885THRB 1183/4885MEN1 2473/4885
US-20170260208-A1 PYRIMIDO-DIAZEPINONE KINASE SCAFFOLD COMPOUNDS AND METHODS OF TREATING DISORDERS BRSK2, STK3, BRSK1 PIN1 4074/4885THRB 938/4885MEN1 2505/4885

“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.