SCHEMBL10181891

SCHEMBL10181891

CCOc1nc(N)nc(N[C@@H](CCC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 2/20 0.41
▸ ALDH1A1 P00352 2/20 0.41
▸ POLB P06746 2/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ CYP2C9 P11712 1/20 0.41
▸ SMN1; SMN2 Q16637 1/20 0.41
▸ MAPK8 P45983 4/20 0.39
▸ MAPK9 P45984 3/20 0.39
▸ PRKD3 O94806 2/20 0.39
▸ ALOX12 P18054 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ RPS27 P42677 2/20 0.38
▸ CTSK P43235 2/20 0.38
▸ PSMB5 P28074 1/20 0.38
▸ RXFP1 Q9HBX9 3/20 0.38
▸ MAPT P10636 3/20 0.38
▸ TP53 P04637 1/20 0.38
▸ KCNH2 Q12809 1/20 0.37

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
SCHEMBL10327341 0.94 MAPT (0.39) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL3459514 0.94 MAPK8 (0.39) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL966250 0.92 MAPT (0.39) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL12947010 0.92 MAPT (0.39) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL968114 0.91 HDAC4 (0.40) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL12947070 0.91 MAPK8 (0.40) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL965753 0.91 MAPK8 (0.41) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL10181069 0.90 ALDH1A1 (0.39) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL963866 0.90 HDAC4 (0.41) MEN1ALDH1A1POLBKMT2ACYP1A2
SCHEMBL12947088 0.90 SMN1; SMN2 (0.41) MEN1ALDH1A1POLBKMT2ACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP claimed
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP disclosed
US-20110021525-A1 P70S6 Kinase Modulators and Method of Use EXELIXIS, INC. (US) 2011-01-27 — — US disclosed
US-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US disclosed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 — — US disclosed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 — — 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 (2 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-20110021525-A1 P70S6 Kinase Modulators and Method of Use EEF2K, RPS6KA3, MTOR MEN1 4049/4885ALDH1A1 4491/4885POLB 1908/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR MEN1 4049/4885ALDH1A1 4491/4885POLB 1908/4885

“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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