SCHEMBL3459687

SCHEMBL3459687

CNc1nc(NCC(=O)Nc2cccc(C(F)(F)F)c2)nc(SC)n1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ IDH2 P48735 5/20 0.51
▸ SMN1; SMN2 Q16637 2/20 0.50
▸ LMNA P02545 4/20 0.49
▸ ALDH1A1 P00352 4/20 0.49
▸ KMT2A Q03164 3/20 0.49
▸ MAPT P10636 3/20 0.49
▸ MEN1 O00255 2/20 0.49
▸ RECQL P46063 2/20 0.49
▸ KDM4E B2RXH2 2/20 0.49
▸ HPGD P15428 1/20 0.49
▸ GAA P10253 2/20 0.49
▸ HTT P42858 1/20 0.49
▸ L3MBTL1 Q9Y468 1/20 0.49
▸ XBP1 P17861 1/20 0.49
▸ NPSR1 Q6W5P4 1/20 0.49
▸ TSHR P16473 1/20 0.46
▸ HDAC3 O15379 1/20 0.46
▸ HDAC1 Q13547 1/20 0.46
▸ HDAC2 Q92769 1/20 0.46
▸ HDAC10 Q969S8 1/20 0.46

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
SCHEMBL3459688 0.92 IDH2 (0.51) IDH2SMN1; SMN2LMNAALDH1A1KMT2A
SCHEMBL12947018 0.90 SMN1; SMN2 (0.48) SMN1; SMN2LMNAALDH1A1KMT2AMAPT
SCHEMBL3459093 0.88 IDH2 (0.52) IDH2SMN1; SMN2LMNAALDH1A1KMT2A
SCHEMBL10327153 0.81 SMN1; SMN2 (0.46) IDH2SMN1; SMN2LMNAALDH1A1KMT2A
SCHEMBL3459098 0.80 IDH2 (0.52) IDH2SMN1; SMN2LMNAALDH1A1KMT2A
SCHEMBL966531 0.79 MAPT (0.46) IDH2SMN1; SMN2LMNAALDH1A1KMT2A
SCHEMBL966420 0.76 SMN1; SMN2 (0.68) SMN1; SMN2LMNAALDH1A1KMT2AMAPT
SCHEMBL967985 0.75 MAPT (0.46) SMN1; SMN2LMNAALDH1A1KMT2AMAPT
SCHEMBL967953 0.75 SMN1; SMN2 (0.48) SMN1; SMN2LMNAALDH1A1KMT2AMAPT
SCHEMBL966533 0.75 MAPT (0.42) IDH2SMN1; SMN2LMNAALDH1A1KMT2A

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
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-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 IDH2 1483/4885SMN1; SMN2 2850/4885LMNA 3817/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR IDH2 1483/4885SMN1; SMN2 2850/4885LMNA 3817/4885

“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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