SCHEMBL4087548

SCHEMBL4087548

NC(=O)Nc1cc(-c2cccc(OCCN3CCCC3)c2)sc1C(N)=O

nearest known ligand 0.64

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 10/20 0.64
CHEK1 O14757 1/20 0.61
MAP3K7 O43318 1/20 0.59
LTA4H P09960 1/20 0.54
BACE1 P56817 1/20 0.53
HRH3 Q9Y5N1 4/20 0.48
KDM4E B2RXH2 2/20 0.46
MEN1 O00255 1/20 0.46
MAPT P10636 1/20 0.46
HPGD P15428 1/20 0.46
KMT2A Q03164 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
POLB P06746 1/20 0.46
GAA P10253 1/20 0.46

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
SCHEMBL4081523 0.99 CHEK1 (0.63) IKBKBCHEK1MAP3K7LTA4HBACE1
SCHEMBL7478158 0.92 IKBKB (0.60) IKBKBCHEK1MAP3K7KDM4E
SCHEMBL4093365 0.91 CHEK1 (0.73) IKBKBCHEK1MAP3K7LTA4H
SCHEMBL1383089 0.90 CHEK1 (0.75) IKBKBCHEK1MAP3K7LTA4HHRH3
SCHEMBL7471787 0.82 MAP3K7 (0.62) IKBKBCHEK1MAP3K7KDM4EGAA
SCHEMBL4088491 0.82 MAP3K7 (0.54) IKBKBCHEK1MAP3K7KDM4EMEN1
SCHEMBL4085764 0.81 MAP3K7 (0.53) IKBKBCHEK1MAP3K7KDM4EMEN1
SCHEMBL4092536 0.81 IKBKB (0.71) IKBKBCHEK1MAP3K7
SCHEMBL4086891 0.80 IKBKB (0.69) IKBKBCHEK1MAP3K7KDM4E
SCHEMBL1383137 0.79 IKBKB (1.00) IKBKBCHEK1MAP3K7KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7358376-B2 Substituted Thiophene compounds ASTRAZENECA AB (SE) 2008-04-15 US claimed
EP-1261600-B1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SE) 2004-05-06 EP claimed
US-20020107252-A1 Novel Compounds ASTRAZENECA AB (SE) 2002-08-08 US claimed
US-20090181962-A1 Substituted thiophene compounds ASTRAZENECA AB, A SWEDEN CORPORATION 2009-07-16 US disclosed
US-7358376-B2 Substituted Thiophene compounds ASTRAZENECA AB (SE) 2008-04-15 US disclosed
US-20050075341-A1 Compositions of a cyclooxygenase-2 selective inhibitor and an IKK inhibitor for the treatment of ischemic mediated central nervous system disorders or injury PHARMACIA CORPORATION (US) 2005-04-07 US disclosed
EP-1261600-B1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SE) 2004-05-06 EP disclosed
EP-1261600-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 AstraZeneca AB (SE) 2002-12-04 EP disclosed
US-20020107252-A1 Novel Compounds ASTRAZENECA AB (SE) 2002-08-08 US disclosed
WO-2001058890-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SE) 2001-08-16 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 (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-20090181962-A1 Substituted thiophene compounds ABCG2, SULT1E1, TPMT IKBKB 3065/4885CHEK1 2784/4885MAP3K7 3851/4885
US-20020107252-A1 Novel Compounds UGT1A1, CYP1B1, CYP1A1 IKBKB 2413/4885CHEK1 3060/4885MAP3K7 3916/4885
US-20050075341-A1 Compositions of a cyclooxygenase-2 selective inhibitor and an IKK inhibitor for the treatment of ischemic mediated central nervous system disorders or injury IKBKE, IKBKG, IKBKB IKBKB 3/4885CHEK1 1097/4885MAP3K7 64/4885

“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.