SCHEMBL1384983

SCHEMBL1384983

NC(=O)Nc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(N)=O

nearest known ligand 0.67

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 9/20 0.67
KIF11 P52732 3/20 0.51
HDAC3 O15379 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC2 Q92769 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
NR3C2 P08235 1/20 0.41
NOTUM Q6P988 1/20 0.40
KDM4E B2RXH2 1/20 0.39
PPARG P37231 1/20 0.39
NCOA2 Q15596 1/20 0.39
HSD17B10 Q99714 1/20 0.39
PLAU P00749 1/20 0.39
PTPN1 P18031 1/20 0.38

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
SCHEMBL6616731 0.81 IKBKB (0.50) IKBKBKIF11HDAC3HDAC1HDAC2
SCHEMBL4088592 0.81 IKBKB (1.00) IKBKBHDAC3HDAC1HDAC2HDAC8
SCHEMBL1382635 0.74 IKBKB (0.49) IKBKBKDM4EPPARGNCOA2HSD17B10
SCHEMBL5550873 0.73 IKBKB (0.55) IKBKBHDAC1HDAC8HDAC6KDM4E
SCHEMBL3114611 0.73 IKBKB (0.62) IKBKBKIF11KDM4EPPARGPTPN1
SCHEMBL30080944 0.72 IKBKB (0.48) IKBKBKDM4EPPARGNCOA2HSD17B10
SCHEMBL14148540 0.71 TP53 (0.53) IKBKBKDM4EHSD17B10PTPN1
SCHEMBL3327674 0.71 IKBKB (0.59) IKBKBHDAC3HDAC1HDAC2HDAC8
SCHEMBL6507069 0.70 IKBKB (0.58) IKBKBHDAC3HDAC1HDAC2HDAC8
SCHEMBL3825447 0.69 IKBKB (0.57) IKBKBKIF11NOTUMKDM4EHSD17B10

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
JP-4812999-B2 2011-11-09 JP 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
EP-1261600-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 AstraZeneca AB (SE) 2002-12-04 EP claimed
US-20020107252-A1 Novel Compounds ASTRAZENECA AB (SE) 2002-08-08 US claimed
WO-2001058890-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AND THEIR USE AS INHIBITORS OF THE ENZYME IKK-2 ASTRAZENECA AB (SE) 2001-08-16 WO 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
WO-2005009354-A2 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) 2005-02-03 WO 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 3065/4885KIF11 4555/4885HDAC3 981/4885
US-20020107252-A1 Novel Compounds UGT1A1, CYP1B1, CYP1A1 IKBKB 2413/4885KIF11 4586/4885HDAC3 123/4885
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 3/4885KIF11 3206/4885HDAC3 1546/4885

“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.