SCHEMBL260307

SCHEMBL260307

CCc1ccc(OC(C)(C)C)cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.46
MEN1 O00255 4/20 0.42
KMT2A Q03164 4/20 0.42
ALDH1A1 P00352 9/20 0.42
MAPT P10636 7/20 0.42
LMNA P02545 2/20 0.42
TDP1 Q9NUW8 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
BCHE P06276 1/20 0.39
ACHE P22303 1/20 0.39
NPC1 O15118 5/20 0.38
RAB9A P51151 5/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
MAPK1 P28482 3/20 0.38
CYP3A4 P08684 2/20 0.38
TSHR P16473 1/20 0.38
HSD17B10 Q99714 1/20 0.38
CYP2C19 P33261 1/20 0.38
HTT P42858 2/20 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
SCHEMBL3823448 0.81 ALDH1A1 (0.54) PDK1MEN1KMT2AALDH1A1MAPT
SCHEMBL18398284 0.79 PDK1 (0.51) PDK1MEN1KMT2AALDH1A1MAPT
SCHEMBL26633308 0.79 ALDH1A1 (0.51) MEN1KMT2AALDH1A1MAPTLMNA
SCHEMBL8211036 0.79 ALDH1A1 (0.46) MEN1KMT2AALDH1A1MAPTLMNA
SCHEMBL24386572 0.77 MAPT (0.49) PDK1MEN1KMT2AALDH1A1MAPT
SCHEMBL260331 0.76 ALDH1A1 (0.47) MEN1KMT2AALDH1A1MAPTTDP1
SCHEMBL260287 0.75 AKR1C3 (0.41) MEN1KMT2AALDH1A1MAPTLMNA
SCHEMBL17484746 0.74 ALDH1A1 (0.47) MEN1KMT2AALDH1A1MAPTLMNA
SCHEMBL26421273 0.73 ALDH1A1 (0.47) ALDH1A1MAPTLMNACYP3A4TSHR
SCHEMBL31260597 0.73 PDK1 (0.58) PDK1MEN1KMT2AALDH1A1MAPT

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-8067440-B2 Phosphonium salts derivatives and uses thereof VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-11-29 US disclosed
US-20110092683-A1 PHOSPHONIUM SALTS DERIVATIVES AND USES THEREOF VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-04-21 US disclosed
US-7880037-B2 Phosphonium supported triphenylphosphine; for controlling solubility of a molecule; oxidation of Cinnamyl Alcohol using above catalyst system VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-02-01 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-20110092683-A1 PHOSPHONIUM SALTS DERIVATIVES AND USES THEREOF PI4K2A, PIP4K2A, PI4K2B PDK1 475/4885MEN1 1436/4885KMT2A 1748/4885

“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.