SCHEMBL4004456

SCHEMBL4004456

Cn1cnc(Nc2cccc(-c3ccccc3C#N)c2)c([N+](=O)[O-])c1=O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BCL6 P41182 1/20 0.39
▸ SYK P43405 1/20 0.38
▸ GABRA1 P14867 6/20 0.36
▸ GABRG2 P18507 6/20 0.36
▸ GABRB3 P28472 6/20 0.36
▸ GABRA5 P31644 4/20 0.36
▸ GABRA3 P34903 4/20 0.36
▸ ABCG2 Q9UNQ0 3/20 0.36
▸ PKM P14618 1/20 0.36
▸ ALDH1A1 P00352 2/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP3A4 P08684 1/20 0.36
▸ MAPK1 P28482 1/20 0.36
▸ HSD17B10 Q99714 1/20 0.36
▸ CLK4 Q9HAZ1 1/20 0.36
▸ GABRA2 P47869 4/20 0.36
▸ MAPT P10636 1/20 0.36
▸ CYP19A1 P11511 1/20 0.35
▸ NPC1 O15118 1/20 0.35
▸ HPGD P15428 1/20 0.35

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
SCHEMBL6286436 0.83 ALDH1A1 (0.39) BCL6GABRA1GABRG2GABRB3GABRA5
SCHEMBL6283852 0.70 KDM4E (0.41) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL4003028 0.69 GABRA1 (0.50) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL6923332 0.69 GABRA1 (0.48) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL29642813 0.67 SIRT2 (0.45) BCL6ABCG2ALDH1A1MAPK1MAPT
SCHEMBL17940752 0.67 SIRT2 (0.45) BCL6ABCG2ALDH1A1MAPK1MAPT
SCHEMBL6284455 0.65 GABRA1 (0.56) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL10337978 0.63 ALDH1A1 (0.49) GABRG2GABRB3GABRA5GABRA3ALDH1A1
SCHEMBL16381743 0.62 MAPT (0.44) SYKABCG2ALDH1A1CYP1A2CYP3A4
SCHEMBL28073083 0.62 ALDH1A1 (0.40) ALDH1A1CYP1A2CYP3A4NPC1HPGD

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-7485640-B2 Imidazopyrazinones as GABA-A receptor anxiolytics MERCK SHARP & DOHME LIMITED (GB) 2009-02-03 — — US disclosed
US-20060014744-A1 Midazopyrazinones and imidazotriazinones derivates as gaba-a receptor anxiolytic MERCK SHARP & DOHME LTD. (GB) 2006-01-19 — — 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-20060014744-A1 Midazopyrazinones and imidazotriazinones derivates as gaba-a receptor anxiolytic GABRA3, GABRA2, GABRA1 BCL6 2463/4885SYK 2002/4885GABRA1 3/4885

“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.

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