SCHEMBL3141072

SCHEMBL3141072

Cn1c(N)c(C#N)c2c(c1=S)CN(C(=O)OC(C)(C)C)CC2

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.46
KDM4E B2RXH2 4/20 0.46
GAA P10253 4/20 0.46
MEN1 O00255 4/20 0.46
ALDH1A1 P00352 4/20 0.46
KMT2A Q03164 4/20 0.46
GLA P06280 1/20 0.46
ADORA1 P30542 2/20 0.44
NR1H2 P55055 1/20 0.41
BPTF Q12830 1/20 0.37
ESR2 Q92731 1/20 0.37
F12 P00748 2/20 0.35
HPGD P15428 1/20 0.35
ALOX15 P16050 1/20 0.35
HSD17B10 Q99714 1/20 0.35
CTSK P43235 1/20 0.34
GPR119 Q8TDV5 1/20 0.33

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
SCHEMBL1970629 0.81 MAPT (0.47) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL1964761 0.75 ALDH1A1 (0.58) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL2643671 0.74 MAPT (0.73) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL9901697 0.74 ADORA1 (0.46) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL17018767 0.74 NR1H2 (0.58) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL12908936 0.74 ADORA1 (0.46) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL21605391 0.74 MAPT (0.60) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL31647564 0.73 KDM4E (0.49) MAPTKDM4EGAAMEN1ALDH1A1
SCHEMBL31647535 0.72 ADORA1 (0.39) MAPTKDM4EGAAADORA1NR1H2
SCHEMBL7415947 0.71 NR1H2 (0.50) MAPTKDM4EGAAMEN1ALDH1A1

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
EP-2334676-B1 SUBSTITUTED 3-AMINO-1-OXO OR THIOXO-1,2,5,6,7,8-HEXAHYDRO-2,7-NAPHTHYRIDINE-4-CARBONITRILES AS SELECTIVE ALPHA 2B ANTAGONISTS ALLERGAN INC (US) 2016-07-06 EP disclosed
US-20100076194-A1 SUBSTITUTED 3-AMINO-1-OXO OR THIOXO-1,2,5,6,7,8-HEXAHYDRO-2,7-NAPHTHYRIDINE-4-CARBONITRILES ARE SELECTIVE ALPHA 2B ANTAGONISTS ALLERGAN, INC. (US) 2010-03-25 US disclosed
US-20100076194-A1 SUBSTITUTED 3-AMINO-1-OXO OR THIOXO-1,2,5,6,7,8-HEXAHYDRO-2,7-NAPHTHYRIDINE-4-CARBONITRILES ARE SELECTIVE ALPHA 2B ANTAGONISTS ALLERGAN, INC. (US) 2010-03-25 US disclosed
US-20100076194-A1 SUBSTITUTED 3-AMINO-1-OXO OR THIOXO-1,2,5,6,7,8-HEXAHYDRO-2,7-NAPHTHYRIDINE-4-CARBONITRILES ARE SELECTIVE ALPHA 2B ANTAGONISTS ALLERGAN, INC. (US) 2010-03-25 US disclosed
WO-2010033393-A1 SUBSTITUTED 3 -AMIN0- 1-0X0 OR THIOXO-I, 2,5,6,7, 8-HEXAHYDR0-2, 7-NAPHTHYRIDINE-4-CARB0NITRILES AS SELECTIVE ALPHA 2B ANTAGONISTS ALLERGAN, INC. (US) 2010-03-25 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-20100076194-A1 SUBSTITUTED 3-AMINO-1-OXO OR THIOXO-1,2,5,6,7,8-HEXAHYDRO-2,7-NAPHTHYRIDINE-4-CARBONITRILES ARE SELECTIVE ALPHA 2B ANTAGONISTS ADRA1D, ADRB1, ADRA1B MAPT 2494/4885KDM4E 4210/4885GAA 1925/4885

“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.