SCHEMBL6079948

SCHEMBL6079948

CC(=O)C(N)C#Cc1c(C)c(C(=O)O)nc2c([N+](=O)[O-])cccc12

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.38
ALDH1A1 P00352 5/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
TDP1 Q9NUW8 3/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
KLK3 P07288 1/20 0.35
MAPK1 P28482 3/20 0.33
GPR35 Q9HC97 1/20 0.33
HTT P42858 1/20 0.33
EIF4A1 P60842 1/20 0.33
FBP1 P09467 2/20 0.33
AURKA O14965 1/20 0.32
AURKB Q96GD4 1/20 0.32
MAPT P10636 3/20 0.32
NPC1 O15118 1/20 0.32
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.32
MEN1 O00255 3/20 0.32
KMT2A Q03164 3/20 0.32
CYP2C9 P11712 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
SCHEMBL6079951 0.84 PARP1 (0.35) TDP1KDM4E
SCHEMBL6601268 0.78 GPR35 (0.36) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6080679 0.75 TSHR (0.49) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6080643 0.75 KMT2A (0.38) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6080033 0.73 PTPN11 (0.39) TSHRALDH1A1SMN1; SMN2MAPK1HTT
SCHEMBL6080463 0.72 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6080152 0.72 FBP1 (0.49) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6593355 0.69 GPR35 (0.39) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6593362 0.69 GPR35 (0.39) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6080761 0.68 MAPT (0.47) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1

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-20060183909-A1 Compositions derived from quinoline and quinoxaline, preparation and use thereof NEURO3D (FR) 2006-08-17 US claimed
US-20060183909-A1 Compositions derived from quinoline and quinoxaline, preparation and use thereof NEURO3D (FR) 2006-08-17 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-20060183909-A1 Compositions derived from quinoline and quinoxaline, preparation and use thereof NQO1, NQO2, RECQL TSHR 4728/4885ALDH1A1 2726/4885SMN1; SMN2 2666/4885

“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.