SCHEMBL517528

SCHEMBL517528

COc1cc([P]2(O)CCC(N(C(=O)O)C(C)C)CC2)ccc1N

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.35
HTT P42858 1/20 0.34
HSD11B1 P28845 3/20 0.34
ALDH1A1 P00352 3/20 0.33
CYP3A4 P08684 3/20 0.33
TSHR P16473 1/20 0.33
HSD17B10 Q99714 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
SLC6A2 P23975 3/20 0.32
SLC6A4 P31645 3/20 0.32
HTR4 Q13639 3/20 0.32
REN P00797 3/20 0.32
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
CHRM4 P08173 1/20 0.31
CHRM5 P08912 1/20 0.31
ADRA2C P18825 1/20 0.31
CHRM3 P20309 1/20 0.31
HTR1D P28221 1/20 0.31
ADRA1B P35368 1/20 0.31

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
SCHEMBL517526 0.89 TP53 (0.37) TP53HTTHSD11B1ALDH1A1CYP3A4
SCHEMBL517527 0.76 TP53 (0.37) TP53HTTHSD11B1ALDH1A1CYP3A4
SCHEMBL11900227 0.69 ALDH1A1 (0.40) HTTALDH1A1CYP3A4TSHRHSD17B10
SCHEMBL1491824 0.64 HTR4 (0.47) CYP3A4SLC6A2HTR4MEN1KMT2A
SCHEMBL30184542 0.63 ALDH1A1 (0.49) HTTHSD11B1ALDH1A1CYP3A4TSHR
SCHEMBL15217774 0.62 ALDH1A1 (0.41) HTTALDH1A1CYP3A4TSHRHSD17B10
SCHEMBL30184503 0.62 GAA (0.45) TP53ALDH1A1TSHRMEN1KMT2A
SCHEMBL11916218 0.62 ALDH1A1 (0.47) HTTHSD11B1ALDH1A1CYP3A4TSHR
SCHEMBL15217772 0.61 ALDH1A1 (0.38) HTTALDH1A1CYP3A4TSHRHSD17B10
SCHEMBL13619289 0.61 ALDH1A1 (0.46) HTTALDH1A1CYP3A4TSHRHSD17B10

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
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
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

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 TP53 159/4885HTT 4554/4885HSD11B1 976/4885

“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.