SCHEMBL9294232

SCHEMBL9294232

CC(=Cc1ccc(C(C)(C)C)cc1)[N+](=O)[O-]

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FBP1 P09467 7/20 0.62
LMNA P02545 4/20 0.60
ALDH1A1 P00352 3/20 0.60
MAPT P10636 3/20 0.60
CYP1A2 P05177 2/20 0.60
MEN1 O00255 2/20 0.60
KMT2A Q03164 2/20 0.60
JAK2 O60674 1/20 0.60
MITF O75030 1/20 0.60
CYP3A4 P08684 1/20 0.60
CYP2C9 P11712 1/20 0.60
NTSR1 P30989 1/20 0.60
CYP2C19 P33261 1/20 0.60
EGFR P00533 3/20 0.56
ABL1 P00519 1/20 0.56
ABL2 P42684 1/20 0.56
CA1 P00915 3/20 0.40
CA2 P00918 3/20 0.40
SMN1; SMN2 Q16637 3/20 0.39
HPGD P15428 2/20 0.39

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
SCHEMBL9294227 1.00 FBP1 (0.62) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL807778 0.84 FBP1 (0.61) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL793496 0.84 FBP1 (0.61) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL793495 0.84 FBP1 (0.61) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL29248029 0.81 CYP1A2 (0.43) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL29248023 0.81 CYP1A2 (0.43) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL2746679 0.79 FBP1 (0.69) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL10664676 0.79 FBP1 (0.69) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL2746675 0.79 FBP1 (0.69) FBP1LMNAALDH1A1MAPTCYP1A2
SCHEMBL2746676 0.79 FBP1 (0.69) FBP1LMNAALDH1A1MAPTCYP1A2

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-5332745-A Fungicides SHELL RESEARCH LIMITED (GB) 1994-07-26 US disclosed
US-5292743-A Substituted guanidines; low phytotoxicity; agricultural use DOWELANCO (US) 1994-03-08 US disclosed
EP-0469685-A1 Tetrahydropyrimidine derivatives SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) 1992-02-05 EP disclosed
WO-1991005473-A1 FUNGICIDAL COMPOSITIONS, FUNGICIDAL COMPOUNDS, THEIR PRODUCTION AND USE DOW CHEMICAL COMPANY LIMITED (GB) 1991-05-02 WO disclosed