SCHEMBL21787069

SCHEMBL21787069

CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1[B-]2(F)F

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KRAS P01116 10/20 0.39
P2RY2 P41231 1/20 0.37
P2RY4 P51582 1/20 0.37
P2RY6 Q15077 1/20 0.37
POLB P06746 1/20 0.36
JAK2 O60674 1/20 0.35
FUT5 Q11128 1/20 0.35
FUT6 P51993 1/20 0.34
TGM2 P21980 1/20 0.33
ESRRA P11474 3/20 0.33
HPRT1 P00492 1/20 0.33

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
SCHEMBL21786901 0.96 P2RY2 (0.40) KRASP2RY2P2RY4P2RY6POLB
SCHEMBL21786902 0.91 JAK2 (0.43) JAK2
SCHEMBL21786903 0.90 POLG (0.35) P2RY2P2RY4P2RY6POLBJAK2
SCHEMBL21786904 0.89 POLB (0.38) POLBJAK2ESRRA
SCHEMBL21786784 0.86 JAK2 (0.45) POLBJAK2
SCHEMBL24913477 0.86 ESRRA (0.34) JAK2ESRRA
SCHEMBL21787157 0.85 POLG (0.38) P2RY2P2RY4P2RY6POLBJAK2
SCHEMBL21787159 0.85 POLB (0.42) POLBJAK2
SCHEMBL24913350 0.84 POLB (0.47) KRASP2RY2P2RY4P2RY6POLB
SCHEMBL21787165 0.84 POLB (0.47) KRASP2RY2P2RY4P2RY6POLB

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-20200069717-A1 NUCLEOTIDE DERIVATIVES AND METHODS OF USE THEREOF THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2020-03-05 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-20200069717-A1 NUCLEOTIDE DERIVATIVES AND METHODS OF USE THEREOF POLRMT, NSUN2, RNGTT KRAS 1112/4885P2RY2 1781/4885P2RY4 1125/4885

“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.