SCHEMBL13410019

SCHEMBL13410019

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

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 7/20 0.46
▸ S1PR2 O95136 6/20 0.46
▸ S1PR3 Q99500 6/20 0.41
▸ S1PR4 O95977 3/20 0.41
▸ ALDH1A1 P00352 2/20 0.40
▸ CASP3 P42574 1/20 0.38
▸ TAS1R3 Q7RTX0 1/20 0.38
▸ TAS1R1 Q7RTX1 1/20 0.38
▸ HAO1 Q9UJM8 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37
▸ ITGB3 P05106 2/20 0.36
▸ ITGA2B P08514 2/20 0.36
▸ CPT2 P23786 1/20 0.36
▸ CPT1A P50416 1/20 0.36
▸ CPT1B Q92523 1/20 0.36
▸ AKT1 P31749 1/20 0.36
▸ IRS1 P35568 1/20 0.36
▸ GAB1 Q13480 1/20 0.36
▸ LMNA P02545 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
Trifluoroacetic Acid SCHEMBL3683180 0.93 S1PR1 (0.41) S1PR1S1PR2S1PR3S1PR4CASP3
Trifluoroacetic Acid SCHEMBL3683187 0.93 S1PR1 (0.41) S1PR1S1PR2S1PR3S1PR4CASP3
SCHEMBL14823019 0.89 S1PR1 (0.47) S1PR1S1PR2S1PR3S1PR4ALDH1A1
SCHEMBL13444028 0.88 CASP3 (0.43) CASP3TAS1R3TAS1R1ITGB3ITGA2B
SCHEMBL14070155 0.88 S1PR2 (0.46) S1PR1S1PR2S1PR3S1PR4ALDH1A1
SCHEMBL3683184 0.84 FAAH (0.35) S1PR1S1PR2S1PR3S1PR4TAS1R3
SCHEMBL13410015 0.84 MMP2 (0.44) S1PR1S1PR2S1PR3S1PR4ALDH1A1
SCHEMBL13410017 0.82 CASP3 (0.34) ALDH1A1CASP3TAS1R3TAS1R1ITGB3
SCHEMBL13409976 0.82 S1PR2 (0.53) S1PR1S1PR2S1PR3S1PR4ALDH1A1
SCHEMBL13410039 0.81 S1PR1 (0.46) S1PR1S1PR2S1PR3S1PR4ALDH1A1

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 3 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
WO-2008109991-A1 INHIBITORS OF CARNITINE PALMITOYLTRANSFERASE AND TREATING CANCER UNIVERSITY HEALTH NETWORK (CA) 2008-09-18 — — WO 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 413/4885S1PR3 493/4885

“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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