SCHEMBL3179028

SCHEMBL3179028

CC(C)(C)OC(=O)COc1ncc(Br)cn1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNB2 O95067 1/20 0.38
CCNE2 O96020 1/20 0.38
CDK1 P06493 1/20 0.38
CDK4 P11802 1/20 0.38
CCNB1 P14635 1/20 0.38
CCND1 P24385 1/20 0.38
CCNE1 P24864 1/20 0.38
CDK2 P24941 1/20 0.38
CCNB3 Q8WWL7 1/20 0.38
KDM4E B2RXH2 3/20 0.36
ALDH1A1 P00352 3/20 0.36
AAK1 Q2M2I8 1/20 0.36
PTGDR2 Q9Y5Y4 1/20 0.35
MTNR1A P48039 1/20 0.35
MTNR1B P49286 1/20 0.35
DGAT1 O75907 1/20 0.34
ALOX5AP P20292 1/20 0.34
FEN1 P39748 1/20 0.34
TSHR P16473 3/20 0.34
PSEN1 P49768 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
SCHEMBL31108106 0.86 CCNB2 (0.34) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL5208255 0.81 TSHR (0.50) TSHRHPGDMEN1KMT2AFFAR1
SCHEMBL23348624 0.80 KDM4E (0.50) KDM4EALDH1A1PTGDR2MTNR1AMTNR1B
SCHEMBL13736023 0.78 TSHR (0.52) KDM4EALDH1A1PTGDR2TSHRHPGD
SCHEMBL26114308 0.78 MTNR1A (0.41) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL9935273 0.78 AAK1 (0.37) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL22617041 0.75 PTPN1 (0.40) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL31370572 0.75 CYP1A2 (0.42) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL14720986 0.75 MAPT (0.43) KDM4EALDH1A1PTGDR2MTNR1AMTNR1B
SCHEMBL6608349 0.75 ALDH1A1 (0.52) KDM4EALDH1A1PSEN1PSEN2APH1B

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-8188291-B2 Heteroaryl-substituted carboxamides and their use as pharmaceuticals SANOFI-AVENTIS (FR) 2012-05-29 US disclosed
US-20100016337-A1 HETEROARYL-SUBSTITUTED CARBOXAMIDES AND THEIR USE AS PHARMACEUTICALS SANOFI-AVENTIS (FR) 2010-01-21 US disclosed
EP-2097382-A1 HETEROARYL-SUBSTITUTED CARBOXAMIDES AND USE THEREOF FOR THE STIMULATION OF THE EXPRESSION OF NO SYNTHASE Sanofi-Aventis (FR) 2009-09-09 EP disclosed
WO-2008077507-A1 HETEROARYL-SUBSTITUTED CARBOXAMIDES AND USE THEREOF FOR THE STIMULATION OF THE EXPRESSION OF NO SYNTHASE SANOFI-AVENTIS (FR) 2008-07-03 WO disclosed
EP-1939181-A1 Heteroaryl-substituted carboxamides and use thereof for the stimulation of the expression of NO synthase sanofi-aventis (FR) 2008-07-02 EP 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 (1 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-20100016337-A1 HETEROARYL-SUBSTITUTED CARBOXAMIDES AND THEIR USE AS PHARMACEUTICALS TBXAS1, PTGIS, NOS2 CCNB2 2554/4885CCNE2 795/4885CDK1 1169/4885

“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.