SCHEMBL1817100

SCHEMBL1817100

O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F

nearest known ligand 0.76

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.76
PDK2 Q15119 1/20 0.76
PDK3 Q15120 1/20 0.76
PDK4 Q16654 1/20 0.76
MEN1 O00255 4/20 0.58
KMT2A Q03164 4/20 0.58
ALDH1A1 P00352 3/20 0.54
LMNA P02545 1/20 0.54
RAB9A P51151 2/20 0.53
MAPT P10636 3/20 0.53
POLB P06746 2/20 0.53
CA12 O43570 1/20 0.53
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
CA9 Q16790 1/20 0.53
HPGD P15428 1/20 0.53
RORC P51449 1/20 0.52
HTT P42858 1/20 0.51
P2RX4 Q99571 1/20 0.51
P2RX7 Q99572 1/20 0.51

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
SCHEMBL10420550 0.89 PDK1 (0.76) PDK1PDK2PDK3PDK4MEN1
SCHEMBL2072672 0.88 MAPT (0.60) PDK1PDK2PDK3PDK4MEN1
SCHEMBL18784583 0.86 PDK1 (0.57) PDK1PDK2PDK3PDK4MEN1
SCHEMBL4969610 0.85 PDK1 (0.76) PDK1PDK2PDK3PDK4MEN1
SCHEMBL2090148 0.84 ALDH1A1 (0.69) PDK1PDK2PDK3PDK4MEN1
SCHEMBL7299760 0.84 MEN1 (0.59) PDK1PDK2PDK3PDK4MEN1
SCHEMBL3251744 0.82 KMT2A (0.62) PDK1PDK2PDK3PDK4MEN1
SCHEMBL8553107 0.81 GRIK1 (0.60) PDK1PDK2PDK3PDK4MEN1
SCHEMBL1819382 0.81 PDK1 (0.55) PDK1PDK2PDK3PDK4MEN1
SCHEMBL30641927 0.80 KMT2A (0.66) PDK1PDK2PDK3PDK4MEN1

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-8461134-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2013-06-11 US disclosed
US-20110172187-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
WO-2011060196-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-05-19 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-20110172187-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BCL6, BTD PDK1 4272/4885PDK2 4242/4885PDK3 3741/4885

“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.