SCHEMBL4831497

SCHEMBL4831497

COc1[c]cc(-c2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 2/20 0.46
PDGFRB P09619 1/20 0.43
PDGFRA P16234 1/20 0.43
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
HSD17B10 Q99714 3/20 0.41
ACHE P22303 1/20 0.41
PTGS2 P35354 3/20 0.41
LMNA P02545 3/20 0.40
MAPT P10636 3/20 0.40
HTT P42858 3/20 0.40
PTGS1 P23219 1/20 0.40
MAPK1 P28482 2/20 0.39
POLB P06746 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
CYP19A1 P11511 1/20 0.39
SLC6A3 Q01959 1/20 0.38

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
SCHEMBL192974 0.86 HTT (0.44) APPHSD17B10ACHEPTGS2LMNA
SCHEMBL8089743 0.78 APP (0.44) APPPDGFRBPDGFRACA12CA1
SCHEMBL4831668 0.75 PTGS2 (0.44) PTGS2PTGS1SMN1; SMN2
SCHEMBL2455303 0.74 APP (0.74) APPHSD17B10PTGS2LMNAMAPT
SCHEMBL3974325 0.74 APP (0.74) APPHSD17B10PTGS2LMNAMAPT
SCHEMBL4820299 0.74 ESR2 (0.48) APPCA12CA1CA2CA9
SCHEMBL330488 0.74 PDE4B (0.38) HSD17B10LMNAMAPTMAPK1TDP1
SCHEMBL9115733 0.73 CA12 (0.55) CA12CA1CA2CA9CA14
SCHEMBL28198 0.73 CA1 (0.67) APPCA12CA1CA2CA9
SCHEMBL6423919 0.73 CA1 (0.67) APPCA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7459472-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2008-12-02 US claimed
US-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use VTVX HOLDINGS I LLC 2005-03-17 US claimed
WO-2005014534-A1 ARYL AND HETEROARYL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE TRANSTECH PHARMA, INC. (US) 2005-02-17 WO claimed
US-7459472-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2008-12-02 US disclosed
US-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use VTVX HOLDINGS I LLC 2005-03-17 US disclosed
WO-2005014534-A1 ARYL AND HETEROARYL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE TRANSTECH PHARMA, INC. (US) 2005-02-17 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-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use CYP2F1, CYP3A43, PNPO APP 3412/4885PDGFRB 2906/4885PDGFRA 2967/4885

“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.