SCHEMBL3044666

SCHEMBL3044666

COc1cc(-c2ccc(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c3c2CNC3=O)cc([N+](=O)[O-])c1O

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 6/20 0.37
ALDH1A1 P00352 6/20 0.37
MAPT P10636 5/20 0.37
SMN1; SMN2 Q16637 2/20 0.36
LMNA P02545 1/20 0.36
CHEK1 O14757 1/20 0.35
TAAR1 Q96RJ0 1/20 0.34
ABCB1 P08183 2/20 0.34
TDP1 Q9NUW8 1/20 0.33
HTT P42858 1/20 0.33
RAB9A P51151 1/20 0.33
CYP2D6 P10635 2/20 0.33
CYP1A2 P05177 1/20 0.32
CYP2C19 P33261 1/20 0.32

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
SCHEMBL3039086 0.86 NR1H2 (0.36) CHEK1
SCHEMBL3047269 0.86 MEN1 (0.37) LMNACHEK1
SCHEMBL3051013 0.86 GAA (0.39) CHEK1
SCHEMBL3048249 0.86 GAA (0.37) CHEK1
SCHEMBL3041900 0.85 NR1H2 (0.38) KDM4EMAPTCHEK1
SCHEMBL3044421 0.85 NR1H2 (0.39) CHEK1
SCHEMBL3044637 0.84 NR1H2 (0.39)
SCHEMBL3046959 0.84 NR1H2 (0.41)
SCHEMBL3049701 0.84 NR1H2 (0.37) CHEK1
SCHEMBL3043638 0.83 NR1H2 (0.40) CHEK1

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-7745641-B2 Nitrogen-containing heterocyclic compound KYOWA HAKKO KIRIN CO., LTD. (JP) 2010-06-29 US disclosed
EP-2108642-A1 JAK INHIBITOR Kyowa Hakko Kirin Co., Ltd. (JP) 2009-10-14 EP disclosed
US-20090054407-A1 Nitrogen-containing heterocyclic compound KYOWA HAKKO KOGYO CO., LTD. (JP) 2009-02-26 US disclosed
EP-1880993-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUND KYOWA HAKKO KOGYO CO., LTD. (JP) 2008-01-23 EP 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-20090054407-A1 Nitrogen-containing heterocyclic compound NR4A1, NR5A2, PRMT8 KDM4E 488/4885ALDH1A1 3131/4885MAPT 3545/4885

“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.