Sugi Predict

Sugi Predict / Compounds / SCHEMBL6885397

SCHEMBL6885397

SCHEMBL6885397

CCCn1nc(-c2ccccc2)nc1/C=C/c1nc2c(CC)ccc(C)n2n1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PDE10A Q9Y233 9/20 0.45
▸ NR1H3 Q13133 4/20 0.40
▸ HSF1 Q00613 1/20 0.36
▸ KMT2A Q03164 3/20 0.36
▸ MEN1 O00255 2/20 0.36
▸ MAPT P10636 2/20 0.36
▸ CASP1 P29466 2/20 0.36
▸ CASP7 P55210 2/20 0.36
▸ ALDH1A1 P00352 2/20 0.36
▸ RAB9A P51151 2/20 0.36
▸ SMN1; SMN2 Q16637 2/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ EGFR P00533 1/20 0.36
▸ RAF1 P04049 1/20 0.36
▸ TP53 P04637 1/20 0.36
▸ POLB P06746 1/20 0.36
▸ HSP90AA1 P07900 1/20 0.36
▸ HSP90AB1 P08238 1/20 0.36
▸ THRB P10828 1/20 0.36
▸ PTPN7 P35236 1/20 0.36

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
SCHEMBL14212466 0.89 PDE10A (0.47) PDE10ANR1H3RAB9ARAF1MAP2K1
SCHEMBL260137 0.79 PDE10A (0.61) PDE10A
SCHEMBL260138 0.79 PDE10A (0.61) PDE10A
SCHEMBL2038680 0.77 PDE10A (0.64) PDE10ANR1H3
SCHEMBL2035121 0.72 NR1H3 (0.52) NR1H3HSF1KMT2AMEN1MAPT
SCHEMBL6884802 0.69 PDE10A (0.60) PDE10A
SCHEMBL14212465 0.69 PDE10A (0.60) PDE10A
SCHEMBL2040321 0.69 PDE10A (0.77) PDE10A
SCHEMBL14122519 0.68 PDE10A (0.60) PDE10ANR1H3HSF1
SCHEMBL2033221 0.67 PDE10A (0.59) PDE10ANR1H3ALDH1A1KDM4EHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8785653-B2 (3-aryl-1H-1,2,4-triazol-5-yl)-linked heterocycle derivatives H. LUNDBECK A/S (DK) 2014-07-22 — — US disclosed
US-8785653-B2 (3-aryl-1H-1,2,4-triazol-5-yl)-linked heterocycle derivatives H. LUNDBECK A/S (DK) 2014-07-22 — — US disclosed
EP-2513106-B1 HETEROAROMATIC ARYL TRIAZOLE DERIVATIVES AS PDE10A ENZYME INHIBITORS LUNDBECK & CO AS H (DK) 2013-11-06 — — EP disclosed
US-20130281459-A1 Heteroaromatic Aryl Triazole Derivatives as PDE10A Enzyme Inhibitors H. LUNDBECK A/S (DK) 2013-10-24 — — US disclosed
US-8501795-B2 (3-aryl-1H-1,2,4-triazol-5-yl)-linked heterocycle derivatives H. LUNDBECK A/S (DK) 2013-08-06 — — US disclosed
US-8501795-B2 (3-aryl-1H-1,2,4-triazol-5-yl)-linked heterocycle derivatives H. LUNDBECK A/S (DK) 2013-08-06 — — US disclosed
WO-2011072697-A1 HETEROAROMATIC ARYL TRIAZOLE DERIVATIVES AS PDE10A ENZYME INHIBITORS H. LUNDBECK A/S (DK) 2011-06-23 — — 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 (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-20130281459-A1 Heteroaromatic Aryl Triazole Derivatives as PDE10A Enzyme Inhibitors PDE5A, PDE3B, PDE3A PDE10A 5/4885NR1H3 1663/4885HSF1 4265/4885

“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.