SCHEMBL3107602

SCHEMBL3107602

CC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1C

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.50
TDP1 Q9NUW8 4/20 0.42
ALDH1A1 P00352 3/20 0.42
CYP3A4 P08684 1/20 0.42
ALOX15 P16050 1/20 0.42
PKM P14618 1/20 0.41
HNF4A P41235 2/20 0.40
MAPK1 P28482 1/20 0.40
MAPT P10636 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
AKR1C3 P42330 2/20 0.38
AKR1C2 P52895 2/20 0.38
DTYMK P23919 1/20 0.38
KMT2A Q03164 1/20 0.37

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
SCHEMBL3478112 0.90 TSHR (0.59) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL8671212 0.90 TSHR (0.59) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL7047802 0.85 ALDH1A1 (0.48) TSHRTDP1ALDH1A1CYP3A4MAPK1
SCHEMBL9556010 0.84 TDP1 (0.57) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL4964088 0.84 TDP1 (0.57) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL1355836 0.83 TSHR (0.51) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL29561089 0.83 TSHR (0.51) TSHRTDP1ALDH1A1CYP3A4ALOX15
SCHEMBL10169776 0.82 KMT2A (0.40) TSHRTDP1ALDH1A1MAPK1MAPT
SCHEMBL12702875 0.82 KMT2A (0.40) TSHRTDP1ALDH1A1MAPK1MAPT
SCHEMBL8703261 0.82 CFD (0.49) TSHRTDP1ALDH1A1PKMHNF4A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8372867-B2 Insecticidal aryl isoxazoline derivatives BAYER CROPSCIENCE AG (DE) 2013-02-12 US disclosed
US-20100179194-A1 INSECTICIDAL ARYL ISOXAZOLINE DERIVATIVES BAYER CORPSCIENCE AG (DE) 2010-07-15 US disclosed
EP-2181100-A2 INSECTICIDAL ARYL ISOXAZOLINE DERIVATIVES Bayer CropScience AG (DE) 2010-05-05 EP disclosed
WO-2008122375-A2 INSECTICIDAL ARYL ISOXAZOLINE DERIVATIVES BAYER CROPSCIENCE AG (DE) 2008-10-16 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-20100179194-A1 INSECTICIDAL ARYL ISOXAZOLINE DERIVATIVES CYP4X1, AADAC, CYP3A7 TSHR 953/4885TDP1 4169/4885ALDH1A1 78/4885

“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.