SCHEMBL3024871

SCHEMBL3024871

CCOC(=O)c1cccn1CCCBr

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 8/20 0.42
TSHR P16473 2/20 0.41
CNR2 P34972 2/20 0.41
TNF P01375 1/20 0.40
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
CA14 Q9ULX7 1/20 0.39
KDM4E B2RXH2 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
CRHBP P24387 1/20 0.39
CRHR2 Q13324 1/20 0.39
MAPT P10636 1/20 0.38
RECQL P46063 1/20 0.38
HSD17B10 Q99714 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
CYP1A2 P05177 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
SCHEMBL3016395 0.91 EPHX2 (0.44) EPHX2TSHRCA12CA1CA2
SCHEMBL29225350 0.88 EPHX2 (0.44) EPHX2TSHRCNR2CA12CA1
SCHEMBL23852583 0.87 TNF (0.54) EPHX2CNR2TNF
SCHEMBL23852674 0.86 TNF (0.50) EPHX2CNR2TNF
SCHEMBL22367245 0.85 CNR2 (0.40) CNR2CA12CA1CA2CA9
SCHEMBL29225365 0.84 TSHR (0.46) EPHX2TSHRCA12CA1CA2
SCHEMBL17574712 0.84 TSHR (0.46) EPHX2TSHRCA12CA1CA2
SCHEMBL30829444 0.84 TSHR (0.46) EPHX2TSHRCA12CA1CA2
SCHEMBL29903004 0.84 CNR2 (0.43) EPHX2TSHRCNR2TNFCA12
SCHEMBL23850165 0.84 MEN1 (0.49) EPHX2TSHRCNR2TNFKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100197668-A1 1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE AND 2,3,4,5-TETRAHYDROPYRROLO[1,2-a][1,4]-DIAZEPINE-7-CARBOXAMIDE DERIVATIVES, PREPARATION AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2010-08-05 US disclosed
US-20100197668-A1 1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE AND 2,3,4,5-TETRAHYDROPYRROLO[1,2-a][1,4]-DIAZEPINE-7-CARBOXAMIDE DERIVATIVES, PREPARATION AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2010-08-05 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 (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-20100197668-A1 1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE AND 2,3,4,5-TETRAHYDROPYRROLO[1,2-a][1,4]-DIAZEPINE-7-CARBOXAMIDE DERIVATIVES, PREPARATION AND THERAPEUTIC USE THEREOF CNR2, GRIK5, CNR1 EPHX2 943/4885TSHR 2444/4885CNR2 1/4885

“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.