SCHEMBL13410002

SCHEMBL13410002

CCCCCc1ccc(CCc2ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)s2)cc1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 6/20 0.42
S1PR2 O95136 5/20 0.42
MMP2 P08253 2/20 0.42
MMP9 P14780 2/20 0.42
AKT1 P31749 2/20 0.41
GAB1 Q13480 2/20 0.41
IRS1 P35568 1/20 0.41
S1PR3 Q99500 5/20 0.40
S1PR4 O95977 2/20 0.40
ALDH1A1 P00352 1/20 0.38
MMP1 P03956 1/20 0.37
MMP3 P08254 1/20 0.37
MMP8 P22894 1/20 0.37
MMP14 P50281 1/20 0.37
MMP25 Q9NPA2 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
Trifluoroacetic Acid SCHEMBL3682804 0.93 MMP2 (0.40) S1PR1S1PR2MMP2MMP9AKT1
Trifluoroacetic Acid SCHEMBL3682809 0.93 MMP2 (0.40) S1PR1S1PR2MMP2MMP9AKT1
SCHEMBL14823010 0.90 MMP2 (0.45) S1PR1S1PR2MMP2MMP9AKT1
SCHEMBL13409999 0.89 SMN1; SMN2 (0.39) MMP2MMP9ALDH1A1
SCHEMBL13409995 0.89 ALDH1A1 (0.39) MMP2MMP9ALDH1A1MMP8MMP14
SCHEMBL3682807 0.85 MMP2 (0.36) MMP2MMP9AKT1GAB1IRS1
SCHEMBL13409941 0.84 S1PR2 (0.50) S1PR1S1PR2AKT1GAB1IRS1
SCHEMBL13410001 0.84 MMP9 (0.63) MMP2MMP9MMP1MMP3MMP8
SCHEMBL13409989 0.83 S1PR2 (0.52) S1PR1S1PR2AKT1GAB1IRS1
Trifluoroacetic Acid SCHEMBL3684591 0.82 ITGB3 (0.38) MMP2MMP9ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410150-B2 Inhibitors of carnitine palmitoyltransferase and treating cancer UNIVERSITY HEALTH NETWORK (CA) 2013-04-02 US disclosed
US-20100105900-A1 INHIBITORS OF CARNITINE PALMITOYLTRANSFERASE AND TREATING CANCER UNIVERSITY HEALTH NETWORK 2010-04-29 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-20100105900-A1 INHIBITORS OF CARNITINE PALMITOYLTRANSFERASE AND TREATING CANCER CPT1A, CPT1B, CPT2 S1PR1 400/4885S1PR2 413/4885MMP2 961/4885

“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.