SCHEMBL21050804

SCHEMBL21050804

COc1c(Br)c(Cl)cc2c3c(cnc12)OC[C@H]1CN(C(=O)O)CCN31

nearest known ligand 0.59

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KRAS P01116 11/20 0.59
TIPARP Q7Z3E1 1/20 0.31
SOS1 Q07889 1/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
KMT2A Q03164 1/20 0.31
NPSR1 Q6W5P4 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
SCHEMBL21099217 0.89 KRAS (0.56) KRAS
SCHEMBL21050834 0.88 KRAS (0.58) KRASSOS1CYP3A4CYP2C9
SCHEMBL21050851 0.86 KRAS (0.59) KRASSOS1CYP3A4CYP2C9
SCHEMBL21050989 0.83 KRAS (0.85) KRAS
SCHEMBL21050785 0.80 KRAS (0.55) KRASSOS1
SCHEMBL21050984 0.80 KRAS (0.55) KRASSOS1
SCHEMBL21050875 0.80 KRAS (0.45) KRASTIPARP
SCHEMBL21050761 0.79 KRAS (0.68) KRAS
SCHEMBL21099215 0.79 KRAS (0.54) KRASSOS1
SCHEMBL21100031 0.78 KRAS (0.54) KRASSOS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10597405-B2 Chemical compounds ASTRAZENECA AB (SE) 2020-03-24 US disclosed
US-20190177338-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2019-06-13 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 (2 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-20190177338-A1 CHEMICAL COMPOUNDS MKI67, CCNI, MCL1 KRAS 272/4885TIPARP 4548/4885SOS1 1477/4885
US-10597405-B2 Chemical compounds MKI67, CCNI, MCL1 KRAS 272/4885TIPARP 4548/4885SOS1 1477/4885

“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.