SCHEMBL517612

SCHEMBL517612

COc1cc(N2CCC(NCCO)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.61

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.61
LMNA P02545 4/20 0.61
MAPT P10636 13/20 0.59
SIRT6 Q8N6T7 2/20 0.59
RAB9A P51151 1/20 0.48
EGFR P00533 1/20 0.47
HTT P42858 2/20 0.46
KMT2A Q03164 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
HTR6 P50406 3/20 0.45
MAPK1 P28482 3/20 0.44
TP53 P04637 1/20 0.42
HPGD P15428 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42

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
SCHEMBL517295 0.84 ALDH1A1 (0.70) ALDH1A1LMNAMAPTSIRT6HTT
SCHEMBL23654833 0.84 ALDH1A1 (0.70) ALDH1A1LMNAMAPTSIRT6HTT
SCHEMBL12312131 0.83 ALDH1A1 (0.68) ALDH1A1LMNAMAPTSIRT6RAB9A
SCHEMBL517280 0.82 ALDH1A1 (0.64) ALDH1A1LMNAMAPTSIRT6RAB9A
SCHEMBL517279 0.82 ALDH1A1 (0.64) ALDH1A1LMNAMAPTSIRT6RAB9A
SCHEMBL12312056 0.81 ALDH1A1 (0.59) ALDH1A1LMNAMAPTSIRT6HTT
SCHEMBL311272 0.81 ALDH1A1 (0.73) ALDH1A1LMNAMAPTSIRT6RAB9A
SCHEMBL517488 0.81 EGFR (0.48) ALDH1A1EGFR
SCHEMBL12312068 0.80 ALDH1A1 (0.63) ALDH1A1LMNAMAPTSIRT6HTT
SCHEMBL2952969 0.80 ALDH1A1 (0.67) ALDH1A1LMNAMAPTSIRT6HTR6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8461170-B2 Chemical compounds ASTRAZENECA AB (SE) 2013-06-11 US disclosed
US-8461170-B2 Chemical compounds ASTRAZENECA AB (SE) 2013-06-11 US disclosed
WO-2012017239-A2 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-09 WO disclosed
US-20120028924-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-02 US disclosed
US-20120028924-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-02 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-20120028924-A1 CHEMICAL COMPOUNDS ALK, BRAF, ABL1 ALDH1A1 214/4885LMNA 1889/4885MAPT 2815/4885

“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.