SCHEMBL21749232

SCHEMBL21749232

O=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCCOCc2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.84

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NT5E P21589 1/20 0.84
BCHE P06276 2/20 0.42
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
PTPN1 P18031 11/20 0.39
PTPN2 P17706 4/20 0.39
CDC25B P30305 5/20 0.39
PTPN11 Q06124 3/20 0.39
LGALS3 P17931 1/20 0.39
LGALS4 P56470 1/20 0.39
PTPN6 P29350 2/20 0.38
CRHBP P24387 1/20 0.38
CRHR2 Q13324 1/20 0.38
TACR2 P21452 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
SCHEMBL21749221 1.00 NT5E (0.84) NT5EBCHENPC1RAB9APTPN1
SCHEMBL11418140 0.93 NT5E (0.93) NT5EBCHENPC1RAB9APTPN1
SCHEMBL11418144 0.93 NT5E (0.93) NT5EBCHENPC1RAB9APTPN1
SCHEMBL749253 0.91 NT5E (1.00) NT5EBCHENPC1RAB9APTPN1
SCHEMBL6313490 0.91 NT5E (1.00) NT5EBCHENPC1RAB9APTPN1
SCHEMBL8184232 0.91 NT5E (1.00) NT5EBCHENPC1RAB9APTPN1
SCHEMBL6313488 0.91 NT5E (1.00) NT5EBCHENPC1RAB9APTPN1
SCHEMBL8184231 0.91 NT5E (1.00) NT5EBCHENPC1RAB9APTPN1
SCHEMBL8928824 0.90 NT5E (0.98) NT5EBCHENPC1RAB9APTPN1
SCHEMBL8928920 0.90 NT5E (0.98) NT5EBCHENPC1RAB9APTPN1

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-20200062793-A1 APRAMYCIN DERIVATIVES WAYNE STATE UNIVERSITY (US) 2020-02-27 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-20200062793-A1 APRAMYCIN DERIVATIVES APRT, ABCC5, MPI NT5E 283/4885BCHE 2306/4885NPC1 1584/4885

“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.