SCHEMBL342479

SCHEMBL342479

O=C(O)O[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KCNJ1 P48048 1/20 0.44
AKR1C3 P42330 1/20 0.43
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
LMNA P02545 1/20 0.43
TSHR P16473 1/20 0.41
CYP2C19 P33261 3/20 0.41
CYP1A2 P05177 2/20 0.41
NPC1 O15118 1/20 0.41
TP53 P04637 1/20 0.41
RAB9A P51151 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
IDO1 P14902 2/20 0.41
LOXL2 Q9Y4K0 1/20 0.40
KCNH2 Q12809 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ALDH1A1 P00352 1/20 0.40
CA2 P00918 1/20 0.39

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
SCHEMBL342477 0.90 LMNA (0.44) KCNJ1AKR1C3MEN1KMT2ALMNA
SCHEMBL28524238 0.78 AKR1C3 (0.46) AKR1C3MEN1KMT2ALMNATSHR
SCHEMBL10959985 0.78 AKR1C3 (0.46) AKR1C3MEN1KMT2ALMNATSHR
SCHEMBL29151217 0.76 HTT (0.52) MEN1KMT2ALMNACYP2C19CYP1A2
SCHEMBL23111943 0.75 KMT2A (0.50) AKR1C3MEN1KMT2ACYP2C19CYP1A2
SCHEMBL29602251 0.75 KMT2A (0.50) AKR1C3MEN1KMT2ACYP2C19CYP1A2
SCHEMBL28611322 0.75 MEN1 (0.47) AKR1C3MEN1KMT2ALMNATSHR
SCHEMBL7761586 0.75 TSHR (0.49) KCNJ1AKR1C3MEN1KMT2ALMNA
SCHEMBL28756030 0.74 MEN1 (0.46) AKR1C3MEN1KMT2ALMNATSHR
SCHEMBL3091161 0.73 TSHR (0.53) MEN1KMT2ALMNATSHRCYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120029004-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICALS CO., LTD. (JP) 2012-02-02 US disclosed
EP-2411010-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION MSD K.K. (JP) 2012-02-01 EP disclosed
US-20120015969-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICALS CO., LTD. (JP) 2012-01-19 US disclosed
US-20120015940-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICALS CO., LTD. (JP) 2012-01-19 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 (3 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-20120015940-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION AURKA, AURKC, AURKB KCNJ1 305/4885AKR1C3 1399/4885MEN1 643/4885
US-20120015969-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION AURKA, AURKC, AURKB KCNJ1 442/4885AKR1C3 451/4885MEN1 1574/4885
US-20120029004-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION AURKA, AURKC, AURKB KCNJ1 237/4885AKR1C3 1061/4885MEN1 583/4885

“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.