SCHEMBL5037608

SCHEMBL5037608

COCCN(CCOC)C(=O)[C@H](CCCN)Nc1cccc(C(F)(F)F)c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.50
ALOX12 P18054 1/20 0.50
SMN1; SMN2 Q16637 2/20 0.45
TRPV4 Q9HBA0 3/20 0.44
DCUN1D1 Q96GG9 1/20 0.42
RXFP1 Q9HBX9 4/20 0.42
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
MMP2 P08253 1/20 0.42
LMNA P02545 2/20 0.41
MAPT P10636 2/20 0.41
ALDH1A1 P00352 1/20 0.41
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39

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
SCHEMBL3460784 0.81 TP53 (0.50) GAASMN1; SMN2TRPV4CA12CA1
SCHEMBL964299 0.79 CA12 (0.49) GAASMN1; SMN2TRPV4CA12CA1
SCHEMBL5037601 0.78 SMN1; SMN2 (0.50) GAAALOX12SMN1; SMN2TRPV4DCUN1D1
SCHEMBL3460296 0.76 CA12 (0.46) GAASMN1; SMN2TRPV4CA12CA1
SCHEMBL3459274 0.75 TRPV4 (0.44) GAASMN1; SMN2TRPV4CA12CA1
SCHEMBL967238 0.73 SMN1; SMN2 (0.48) GAAALOX12SMN1; SMN2TRPV4RXFP1
SCHEMBL964489 0.71 SMN1; SMN2 (0.51) GAAALOX12SMN1; SMN2TRPV4DCUN1D1
SCHEMBL3460295 0.69 SMN1; SMN2 (0.52) GAASMN1; SMN2TRPV4MAPTALDH1A1
SCHEMBL3459272 0.69 SMN1; SMN2 (0.49) GAASMN1; SMN2TRPV4CA12CA1
SCHEMBL1128666 0.68 GAA (0.48) GAASMN1; SMN2CA12CA1MMP2

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-A4 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2008-09-24 EP claimed
JP-2007527413-A 2007-09-27 JP claimed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 US claimed
EP-1678168-A2 P70S6 KINASE MODULATORS AND METHOD OF USE Exelixis, Inc. (US) 2006-07-12 EP claimed
WO-2005039506-A2 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS, INC. (US) 2005-05-06 WO claimed
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 (1 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-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR GAA 950/4885ALOX12 4083/4885SMN1; 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.