SCHEMBL963580

SCHEMBL963580

C[C@H](Nc1nc(N)nc([S+](C)[O-])c1C#N)C(=O)Nc1cccc(C(F)(F)F)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PIK3CD O00329 2/20 0.41
▸ PIK3R1 P27986 2/20 0.41
▸ SMN1; SMN2 Q16637 3/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ ALDH1A1 P00352 3/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ POLB P06746 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ IDO1 P14902 1/20 0.38
▸ PIK3CA P42336 1/20 0.37
▸ PIK3CB P42338 1/20 0.37
▸ PIK3CG P48736 1/20 0.37
▸ TP53 P04637 2/20 0.37
▸ LMNA P02545 3/20 0.37
▸ LCK P06239 1/20 0.37
▸ TEK Q02763 1/20 0.37
▸ PTGS1 P23219 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
SCHEMBL10180805 0.93 PIK3CD (0.40) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL964696 0.90 SMN1; SMN2 (0.47) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL10327330 0.88 SMN1; SMN2 (0.43) SMN1; SMN2KDM4EALDH1A1MEN1CYP1A2
SCHEMBL3459089 0.87 PIK3CD (0.50) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL13110111 0.87 MAPT (0.47) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL3460772 0.87 SMN1; SMN2 (0.43) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL12946805 0.86 MEN1 (0.37) PIK3CDPIK3R1SMN1; SMN2ALDH1A1MEN1
SCHEMBL14421501 0.84 SMN1; SMN2 (0.49) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL3460054 0.84 SMN1; SMN2 (0.44) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1
SCHEMBL10180462 0.84 SMN1; SMN2 (0.49) PIK3CDPIK3R1SMN1; SMN2KDM4EALDH1A1

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-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-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 PIK3CD 84/4885PIK3R1 91/4885SMN1; SMN2 2850/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR PIK3CD 84/4885PIK3R1 91/4885SMN1; 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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