Sugi Predict

Sugi Predict / Compounds / SCHEMBL719178

SCHEMBL719178

SCHEMBL719178

CC(C)(C)OC(=O)n1cc(-c2cn(Cc3ccc(Cl)cc3)nn2)c2cccnc21

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM1A O60341 6/20 0.45
▸ PTGDR2 Q9Y5Y4 1/20 0.40
▸ TBXA2R P21731 1/20 0.39
▸ TP53 P04637 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ CCNK O75909 1/20 0.38
▸ CDK12 Q9NYV4 1/20 0.38
▸ PTGS2 P35354 1/20 0.38
▸ TUBB4A P04350 1/20 0.38
▸ TUBB P07437 1/20 0.38
▸ TUBA3C P0DPH7 1/20 0.38
▸ TUBA1B P68363 1/20 0.38
▸ TUBA4A P68366 1/20 0.38
▸ TUBB4B P68371 1/20 0.38
▸ TUBB3 Q13509 1/20 0.38
▸ TUBB2A Q13885 1/20 0.38
▸ TUBB8 Q3ZCM7 1/20 0.38
▸ TUBA3E Q6PEY2 1/20 0.38
▸ TUBA1A Q71U36 1/20 0.38
▸ KDM1B Q8NB78 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
SCHEMBL718773 0.92 CCNK (0.44) PTGDR2CCNKCDK12MEN1KMT2A
SCHEMBL294699 0.86 KDM1A (0.40) KDM1APTGDR2TBXA2RTP53MAPT
SCHEMBL27959619 0.86 PTGDR2 (0.43) PTGDR2TP53CCNKCDK12PTGS2
SCHEMBL10072164 0.80 KDM4A (0.44) KDM1ACCNKCDK12HSP90AA1HSP90AB1
SCHEMBL10463930 0.79 KDM4A (0.42) CCNKCDK12MEN1KMT2ANPC1
SCHEMBL27850091 0.79 CCNK (0.49) CCNKCDK12MEN1KMT2ANPC1
SCHEMBL285634 0.79 CCNK (0.42) PTGDR2CCNKCDK12TUBB4ATUBB
SCHEMBL10104608 0.76 EGLN1 (0.44) KDM1ACCNKCDK12HSP90AA1HSP90AB1
SCHEMBL30847419 0.76 CCNB2 (0.46) HSP90AA1HSP90AB1
SCHEMBL27153842 0.76 CCNB2 (0.46) HSP90AA1HSP90AB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2427461-B1 3-([1,2,3]TRIAZOL-4-YL)-PYRROLO[2,3-B]PYRIDINE DERIVATIVES MERCK PATENT GMBH (DE) 2013-10-09 — — EP disclosed
US-8541584-B2 3-(1,2,3-triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GMBH (DE) 2013-09-24 — — US disclosed
US-8541584-B2 3-(1,2,3-triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GMBH (DE) 2013-09-24 — — US disclosed
US-8541584-B2 3-(1,2,3-triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GMBH (DE) 2013-09-24 — — US disclosed
US-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-01 — — US disclosed
US-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-01 — — US disclosed
US-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-01 — — US disclosed
WO-2010127754-A1 3-([1,2,3]TRIAZOLE-4-YL)-PYRROLO[2,3-B]PYRIDINE DERIVATES MERCK PATENT GMBH (DE) 2010-11-11 — — 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 (1 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-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives PDK1, PDK2, PDK3 KDM1A 983/4885PTGDR2 905/4885TBXA2R 1717/4885

“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.