SCHEMBL10327162

SCHEMBL10327162

C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(C)c1nc(N)nc([S+](C)[O-])c1C#N

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 2/20 0.40
▸ IDH2 P48735 1/20 0.38
▸ SMN1; SMN2 Q16637 3/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ KMT2A Q03164 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ IDO1 P14902 1/20 0.37
▸ KDM4E B2RXH2 2/20 0.37
▸ GAA P10253 1/20 0.37
▸ LMNA P02545 1/20 0.36
▸ LCK P06239 1/20 0.36
▸ TEK Q02763 1/20 0.36
▸ EPAS1 Q99814 1/20 0.36
▸ PTGS1 P23219 1/20 0.36

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
SCHEMBL10327120 0.85 SMN1; SMN2 (0.42) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL10327078 0.85 SMN1; SMN2 (0.48) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL10181273 0.83 PIK3CD (0.37) TP53IDH2ALDH1A1
SCHEMBL963580 0.83 PIK3CD (0.41) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL10327289 0.83 MAPK8 (0.43) TP53IDH2SMN1; SMN2ALDH1A1MEN1
SCHEMBL10327478 0.81 ALDH1A1 (0.42) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL10180805 0.80 PIK3CD (0.40) TP53SMN1; SMN2ALDH1A1KDM4EGAA
SCHEMBL3459729 0.76 KMT2A (0.59) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL963584 0.76 HDAC3 (0.42) TP53SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL10327330 0.74 SMN1; SMN2 (0.43) TP53SMN1; SMN2ALDH1A1MEN1KMT2A

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 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-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 TP53 1327/4885IDH2 1483/4885SMN1; SMN2 2850/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR TP53 1327/4885IDH2 1483/4885SMN1; SMN2 2850/4885

“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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