SCHEMBL13814858

SCHEMBL13814858

C=C1[C@@H](C)N(CCC(C)C)c2nc(Cl)ncc2N1C

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ RPS6KA3 P51812 6/20 0.46
▸ VRK1 Q99986 6/20 0.43
▸ VRK2 Q86Y07 2/20 0.43
▸ JAK2 O60674 1/20 0.43
▸ BRD4 O60885 1/20 0.43
▸ CSNK1A1 P48729 1/20 0.43
▸ RPS6KA2 Q15349 1/20 0.43
▸ RPS6KA1 Q15418 1/20 0.43
▸ RPS6KA6 Q9UK32 1/20 0.43

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
SCHEMBL16178700 0.74 RPS6KA3 (0.47) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL16178560 0.72 RPS6KA3 (0.58) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL12345550 0.72 RPS6KA3 (0.58) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL13104981 0.71 RPS6KA3 (0.49) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL13814860 0.71 MAPT (0.39) VRK1
SCHEMBL4076168 0.71 RPS6KA3 (0.42) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL21493004 0.69 VRK1 (0.46) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL21492526 0.67 STK4 (0.50) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL21261610 0.67 STK4 (0.50) RPS6KA3VRK1VRK2JAK2BRD4
SCHEMBL3543954 0.67 RPS6KA3 (0.45) RPS6KA3VRK1VRK2JAK2BRD4

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-7547780-B2 Cyclin-dependent and serine/threonine kinases inhibitor; cell cycle arrest in the G2/M phase; antiproliferative and antitumor agent; leukemia, sarcoma, lung, breast, prostate, pancreas cancer; autoimmune diseases, arthritis, Alzheimer's disease BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-16 — — US disclosed
US-20080194818-A1 Antiproliferative agents; polo-like kinase inhibitors GRAUERT MATTHIAS 2008-08-14 — — US disclosed
US-20080113992-A1 Dihydropteridione Intermediate Compounds GRAUERT MATTHIAS 2008-05-15 — — US disclosed
US-20080108812-A1 Dihydropteridione Intermediate Compounds GRAUERT MATTHIAS 2008-05-08 — — US disclosed
US-7332491-B2 cyclin-dependent and serine/threonine kinases inhibitor; cell cycle arrest in the G2/M phase; antiproliferative and antitumor agent: leukemia, sarcoma, lung, breast, prostate, pancreas cancer; autoimmune diseases: arthritis, Alzheimer's disease BOEHRINGER INGELHEIM INTERNATIONAL, GMBH (DE) 2008-02-19 — — 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 (3 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-20080113992-A1 Dihydropteridione Intermediate Compounds QDPR, DHPS, DHODH RPS6KA3 554/4885VRK1 4130/4885VRK2 3862/4885
US-20080194818-A1 Antiproliferative agents; polo-like kinase inhibitors CCNK, CDK1, PLK1 RPS6KA3 20/4885VRK1 528/4885VRK2 588/4885
US-20080108812-A1 Dihydropteridione Intermediate Compounds QDPR, DHPS, DHODH RPS6KA3 554/4885VRK1 4130/4885VRK2 3862/4885

“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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