SCHEMBL4946263

SCHEMBL4946263

COc1ccc(COc2cccc(OCC3CC3)c2C(=O)C=C(SC)SC)cc1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 2/20 0.43
PDE4B Q07343 2/20 0.43
PDE4C Q08493 2/20 0.43
PDE4D Q08499 2/20 0.43
NFKB1 P19838 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
PTGER1 P34995 1/20 0.38
NPC1 O15118 3/20 0.38
RAB9A P51151 3/20 0.38
ACACA Q13085 2/20 0.38
POLB P06746 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
F10 P00742 1/20 0.37
ABCB1 P08183 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37

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
SCHEMBL1973843 0.88 RXRA (0.44) NPC1RAB9APOLBSMN1; SMN2ABCB1
SCHEMBL30101614 0.88 RXRA (0.44) NPC1RAB9APOLBSMN1; SMN2ABCB1
SCHEMBL4520573 0.83 MAOB (0.49) PDE4APDE4BPDE4CPDE4DPTGER1
SCHEMBL12555104 0.76 RXRA (0.46) NPC1RAB9APOLBSMN1; SMN2ABCB1
SCHEMBL6872280 0.76 PDE4A (0.45) PDE4APDE4BPDE4CPDE4DNPC1
SCHEMBL29788581 0.73 TNFRSF1A (0.43) NPC1RAB9APOLBSMN1; SMN2ABCB1
SCHEMBL4946009 0.71 MAOB (0.50) PTGER1SMN1; SMN2TDP1
SCHEMBL14339676 0.71 ABCB1 (0.47) NPC1RAB9AABCB1
SCHEMBL18397508 0.70 ABCG2 (0.48) PDE4APDE4BPDE4CPDE4DNPC1
SCHEMBL24977350 0.69 CHEK1 (0.48)

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 13 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
EP-1326856-A1 PYRIDINE DERIVATIVES WITH IKB-KINASE (IKK-BETA) INHIBITING ACTIVITY Bayer Aktiengesellschaft (DE) 2003-07-16 EP 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
WO-2002024679-A1 PYRIDINE DERIVATIVES WITH IKB-KINASE (IKK-β) INHIBITING ACTIVITY BAYER AKTIENGESELLSCHAFT (DE) 2002-03-28 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 (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 PDE4A 2379/4885PDE4B 1754/4885PDE4C 3191/4885
US-20060100246-A1 Pyridine derivatives NAPRT, NNT, NANS PDE4A 228/4885PDE4B 276/4885PDE4C 413/4885

“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.