SCHEMBL13498630

SCHEMBL13498630

CCC(=O)OCC1O[C@@H]([S+]([O-])c2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ TACR2 P21452 3/20 0.43
▸ NT5E P21589 1/20 0.41
▸ PTPN1 P18031 8/20 0.41
▸ CDC25B P30305 8/20 0.41
▸ SSTR1 P30872 1/20 0.39
▸ SSTR2 P30874 1/20 0.39
▸ SSTR4 P31391 1/20 0.39
▸ SSTR3 P32745 1/20 0.39
▸ SSTR5 P35346 1/20 0.39
▸ PTPN2 P17706 4/20 0.39
▸ PTPN6 P29350 4/20 0.39
▸ PTPN11 Q06124 4/20 0.39
▸ TNF P01375 1/20 0.38

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
SCHEMBL13498634 0.94 PTPN1 (0.45) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL8701595 0.83 HTR1A (0.47) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL4951310 0.83 HTR1A (0.47) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL13499127 0.79 TNF (0.36) TACR2SSTR1SSTR2SSTR4SSTR3
SCHEMBL13498635 0.77 TACR2 (0.41) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL38652098 0.76 PTPN1 (0.49) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL13499131 0.75 TNF (0.40) NT5EPTPN1CDC25BSSTR1SSTR2
SCHEMBL28516242 0.73 NT5E (0.60) TACR2NT5EPTPN1CDC25BSSTR1
SCHEMBL13498633 0.73 SSTR1 (0.43) NT5EPTPN1CDC25BSSTR1SSTR2
SCHEMBL13498632 0.73 SSTR1 (0.43) NT5EPTPN1CDC25BSSTR1SSTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100041869-A1 IONIC LIQUID SUPPORTED SYNTHESIS MCGILL UNIVERSITY (CA) 2010-02-18 — — 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-20100041869-A1 IONIC LIQUID SUPPORTED SYNTHESIS IGF2BP1, IGF2BP2, IGF2BP3 TACR2 4393/4885NT5E 2344/4885PTPN1 4341/4885

“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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