SCHEMBL3616002

SCHEMBL3616002

COc1cccc(CNCc2ccc(-c3cc(NC(N)=O)c(C(N)=O)s3)cc2)c1

nearest known ligand 0.71

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 11/20 0.71
CHEK1 O14757 3/20 0.63
MAP3K7 O43318 1/20 0.55
HDAC1 Q13547 3/20 0.53
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
HDAC3 O15379 1/20 0.48
HDAC2 Q92769 1/20 0.48
HDAC8 Q9BY41 1/20 0.48
KDM4E B2RXH2 1/20 0.47
ALDH1A1 P00352 1/20 0.47
HTT P42858 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47

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
SCHEMBL3618364 0.87 CHEK1 (0.84) IKBKBCHEK1MEN1KMT2A
SCHEMBL1383137 0.83 IKBKB (1.00) IKBKBCHEK1MAP3K7KDM4EALDH1A1
SCHEMBL3607420 0.83 CHEK1 (0.74) IKBKBCHEK1MAP3K7
SCHEMBL3612524 0.82 IKBKB (0.63) IKBKBCHEK1MAP3K7KDM4E
SCHEMBL1385004 0.82 IKBKB (1.00) IKBKBCHEK1MAP3K7KDM4EALDH1A1
SCHEMBL3612210 0.81 CHEK1 (0.65) IKBKBCHEK1MAP3K7
SCHEMBL3610863 0.78 IKBKB (0.60) IKBKBCHEK1MAP3K7
SCHEMBL3612027 0.78 CHEK1 (1.00) IKBKBCHEK1MEN1KMT2A
SCHEMBL3614444 0.77 IKBKB (0.68) IKBKBCHEK1MAP3K7HDAC1
SCHEMBL3611798 0.76 MAP3K7 (0.61) IKBKBCHEK1MAP3K7HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100029754-A1 THIOPHENE-CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SW) 2010-02-04 US disclosed
US-7572826-B2 Thiophene-carboxamide derivatives and their use as inhibitors of the enzyme IKK-2 ASTRAZENECA AB (SE) 2009-08-11 US disclosed
US-20060058522-A1 Thiophene-carboxamide derivatives and their use as inhibitors of the enzyme ikk-2 ASTRAZENECA AB (SE) 2006-03-16 US disclosed
EP-1583755-A1 THIOPHENE-CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZIME IKK-2 AstraZeneca AB (SE) 2005-10-12 EP disclosed
WO-2004063186-A1 THIOPHENE-CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZIME IKK-2 ASTRAZENECA AB (SE) 2004-07-29 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-20060058522-A1 Thiophene-carboxamide derivatives and their use as inhibitors of the enzyme ikk-2 NFKBIA, RELA, IKBKE IKBKB 5/4885CHEK1 487/4885MAP3K7 129/4885
US-20100029754-A1 THIOPHENE-CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 NFKBIA, RELA, IKBKE IKBKB 5/4885CHEK1 487/4885MAP3K7 129/4885

“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.