SCHEMBL517681

SCHEMBL517681

COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.61
LMNA P02545 2/20 0.61
MAPT P10636 5/20 0.59
SIRT6 Q8N6T7 1/20 0.59
ALK Q9UM73 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
HTR6 P50406 1/20 0.43
RAB9A P51151 2/20 0.41
PLK1 P53350 4/20 0.41
KDM4E B2RXH2 2/20 0.41
HPGD P15428 1/20 0.40
PKM P14618 1/20 0.40

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
SCHEMBL18843599 1.00 ALDH1A1 (0.61) ALDH1A1LMNAMAPTSIRT6ALK
SCHEMBL521483 0.89 ALDH1A1 (0.61) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL10126752 0.87 ALDH1A1 (0.64) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL311063 0.85 ALDH1A1 (0.65) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL520231 0.85 ALDH1A1 (0.76) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL519970 0.84 ALDH1A1 (0.64) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL311491 0.84 ALDH1A1 (0.74) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL2208227 0.83 ALDH1A1 (0.62) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL517334 0.83 ALDH1A1 (0.62) ALDH1A1LMNAMAPTSIRT6MEN1
SCHEMBL517333 0.83 ALDH1A1 (0.62) ALDH1A1LMNAMAPTSIRT6MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2601186-A2 4-(1H-INDOL-3-YL)-PYRIMIDINES AS ALK INHIBITORS AstraZeneca AB (SE) 2013-06-12 EP disclosed
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
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
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.