SCHEMBL4939839

SCHEMBL4939839

CC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(O)cccc3OCC3CC3)nc3c2CN(C(=O)NC2CCCCC2)C(=O)N3)C1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 7/20 0.47
CHUK O15111 1/20 0.36
PARP1 P09874 2/20 0.36
HTR6 P50406 1/20 0.36
ALOX5AP P20292 1/20 0.36
FEN1 P39748 1/20 0.36
USP30 Q70CQ3 2/20 0.35
PIM1 P11309 2/20 0.34
PIM2 Q9P1W9 2/20 0.34
BCL9 O00512 1/20 0.34
CTNNB1 P35222 1/20 0.34
HPGDS O60760 1/20 0.34
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
ALDH1A1 P00352 1/20 0.34
CRHBP P24387 1/20 0.34
KMT2A Q03164 1/20 0.34
CRHR2 Q13324 1/20 0.34

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
SCHEMBL4943424 0.90 IKBKB (0.51) IKBKBCHUKHTR6ALOX5APFEN1
SCHEMBL4945292 0.89 IKBKB (0.49) IKBKBCHUKHTR6ALOX5APFEN1
SCHEMBL14339654 0.87 IKBKB (0.47) IKBKBCHUKHTR6ALOX5APFEN1
SCHEMBL4945807 0.86 IKBKB (0.50) IKBKBCHUKHTR6ALOX5APFEN1
SCHEMBL4616008 0.84 IKBKB (0.66) IKBKBCHUK
Hydrochloric Acid SCHEMBL4947337 0.84 IKBKB (0.65) IKBKBCHUK
SCHEMBL4947167 0.81 IKBKB (0.44) IKBKBCHUKPARP1ALOX5APFEN1
SCHEMBL14339717 0.79 IKBKB (0.49) IKBKBCHUKALOX5APFEN1
SCHEMBL14339806 0.79 IKBKB (0.43) IKBKBCHUKPARP1ALOX5APFEN1
SCHEMBL4613875 0.77 IKBKB (0.68) IKBKBCHUK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7435743-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2008-10-14 US disclosed
US-7435743-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2008-10-14 US disclosed
US-7435743-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2008-10-14 US disclosed
EP-1326856-B1 PYRIDINE DERIVATIVES WITH IKB-KINASE (IKK-BETA) INHIBITING ACTIVITY BAYER HEALTHCARE AG (DE) 2007-12-19 EP disclosed
US-7232909-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2007-06-19 US disclosed
US-7232909-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2007-06-19 US disclosed
US-7232909-B2 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2007-06-19 US disclosed
US-20060205676-A1 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2006-09-14 US disclosed
US-20060100246-A1 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2006-05-11 US disclosed
US-6984649-B1 Pyridine derivatives BAYER AKTIENGESELLSCHAFT (DE) 2006-01-10 US disclosed
US-6562811-B1 Inhibit I kappa B kinase beta (IKK- beta or IKK-beta) activity, thus inhibit nuclear factor kappa B (NF- kappa B) and can be used for the prophylaxis and treatment of inflammation BAYER AKTIENGESELLSCHAFT (DE) 2003-05-13 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 (2 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-20060205676-A1 Pyridine derivatives CBR3, ARG1, HRH3 IKBKB 1024/4885CHUK 372/4885PARP1 1747/4885
US-20060100246-A1 Pyridine derivatives NAPRT, NNT, NANS IKBKB 2996/4885CHUK 996/4885PARP1 1167/4885

“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.