SCHEMBL12239804

SCHEMBL12239804

COC(=O)c1ccc(C(=O)N2CCC3(CC2)CN/C(=N\C(=O)c2nc(I)c(N)nc2N)N3)cc1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACACB O00763 3/20 0.37
ACACA Q13085 3/20 0.37
CRBN Q96SW2 1/20 0.37
OPRD1 P41143 2/20 0.37
OPRK1 P41145 1/20 0.37
CYP3A4 P08684 7/20 0.34
HPGD P15428 4/20 0.34
CYP2D6 P10635 3/20 0.34
CYP1A2 P05177 2/20 0.34
USP2 O75604 1/20 0.34
CYP2C9 P11712 3/20 0.33
ALDH1A1 P00352 3/20 0.33
HSD17B10 Q99714 3/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
TSHR P16473 2/20 0.33
MAPT P10636 1/20 0.33
MAPK1 P28482 1/20 0.33
EPHX1 P07099 1/20 0.32
EPHX2 P34913 1/20 0.32

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
SCHEMBL12302535 0.91 CYP3A4 (0.43) CYP3A4HPGDCYP2D6CYP1A2USP2
SCHEMBL12239195 0.91 ACACB (0.35) ACACBACACACRBNCYP3A4CYP2D6
SCHEMBL1684473 0.91 SCNN1A (0.39) ACACBACACACRBNOPRD1OPRK1
SCHEMBL1684470 0.91 SCNN1A (0.39) ACACBACACACRBNOPRD1OPRK1
SCHEMBL12302393 0.89 ACACB (0.33) ACACBACACACYP3A4CYP2D6CYP1A2
SCHEMBL12239014 0.89 CYP3A4 (0.40) CYP3A4HPGDCYP2D6CYP1A2USP2
SCHEMBL12239007 0.88 CRBN (0.38) CRBNCYP3A4CYP2D6CYP1A2USP2
SCHEMBL12239069 0.85 CYP3A4 (0.38) ACACBACACACRBNCYP3A4CYP1A2
SCHEMBL12238775 0.84 VNN1 (0.35)
SCHEMBL12239806 0.83 CHRM2 (0.41) CYP3A4HPGDCYP2C9ALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8039472-B2 Pyrazine-2-carboxamide derivatives to treat diseases mediated by blockade of the epithelial sodium channel NOVARTIS AG (CH) 2011-10-18 US disclosed
US-20110237572-A1 Treating diseases mediated by blockade of the epithelial sodium channel with pyrazine-2-carboxamide derivatives NOVARTIS AG (CH) 2011-09-29 US disclosed
US-20100130506-A1 Organic Compounds NOVARTIS AG 2010-05-27 US 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-20110237572-A1 Treating diseases mediated by blockade of the epithelial sodium channel with pyrazine-2-carboxamide derivatives SCNN1B, SCNN1A, SCNN1G ACACB 3880/4885ACACA 3244/4885CRBN 4205/4885
US-20100130506-A1 Organic Compounds OR10J3, REN, CACNA1E ACACB 4563/4885ACACA 3703/4885CRBN 3300/4885

“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.