SCHEMBL3663843

SCHEMBL3663843

[C-]#[N+]c1ccccc1C(F)(F)F

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.39
POLB P06746 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
AR P10275 5/20 0.37
IDO1 P14902 2/20 0.36
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
TSHR P16473 1/20 0.35
HSD11B1 P28845 1/20 0.34
NFKB1 P19838 1/20 0.34
KIF11 P52732 1/20 0.34
HTR2C P28335 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
CES1 P23141 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
SCHEMBL29957886 0.80 MPL (0.37) ALDH1A1POLBTDP1L3MBTL1IDO1
SCHEMBL29956247 0.76 TDP1 (0.44) ALDH1A1TDP1TSHRKIF11
SCHEMBL261312 0.76 ALDH1A1 (0.39) ALDH1A1POLBTDP1L3MBTL1AR
SCHEMBL420138 0.76 TDP1 (0.44) ALDH1A1TDP1TSHRKIF11
Fluoride Ion SCHEMBL11774111 0.74 ALDH1A1 (0.38) ALDH1A1POLBTDP1L3MBTL1AR
Hydrochloric Acid SCHEMBL7120447 0.74 ALDH1A1 (0.42) ALDH1A1POLBTDP1L3MBTL1IDO1
Hydrochloric Acid SCHEMBL18936435 0.74 ALDH1A1 (0.38) ALDH1A1POLBTDP1L3MBTL1AR
Hydrochloric Acid SCHEMBL9659775 0.74 ALDH1A1 (0.42) ALDH1A1POLBTDP1L3MBTL1AR
SCHEMBL63469 0.73 ALDH1A1 (0.52) ALDH1A1POLBTDP1L3MBTL1IDO1
SCHEMBL29441997 0.73 ALDH1A1 (0.52) ALDH1A1POLBTDP1L3MBTL1IDO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed
EP-2238103-A1 NOVEL N-(2-AMINO-PHENYL)-AMIDE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2010-10-13 EP disclosed
WO-2009095324-A1 NOVEL N-(2-AMINO-PHENYL)-AMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2009-08-06 WO disclosed