SCHEMBL21099217

SCHEMBL21099217

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

nearest known ligand 0.56

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
KRAS P01116 10/20 0.56
TNF P01375 4/20 0.38
LITAF Q99732 4/20 0.38
ALK Q9UM73 2/20 0.34
HDAC6 Q9UBN7 2/20 0.34
PIK3CA P42336 1/20 0.34
USP30 Q70CQ3 1/20 0.34
HDAC8 Q9BY41 1/20 0.33

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
SCHEMBL21099215 0.90 KRAS (0.54) KRASTNFLITAFHDAC6PIK3CA
SCHEMBL21100031 0.89 KRAS (0.54) KRASTNFLITAFHDAC6USP30
SCHEMBL21050804 0.89 KRAS (0.59) KRAS
SCHEMBL21099283 0.84 KRAS (0.80) KRASTNFLITAF
SCHEMBL21099582 0.83 KRAS (0.51) KRASTNFLITAFHDAC6USP30
SCHEMBL21136846 0.83 KRAS (0.51) KRASTNFLITAFHDAC6USP30
SCHEMBL21099999 0.83 KRAS (0.51) KRASTNFLITAFHDAC6USP30
SCHEMBL21099255 0.82 KRAS (0.43) KRASTNFLITAFALKHDAC6
SCHEMBL21050889 0.80 KRAS (0.51) KRASTNFLITAFHDAC6USP30
SCHEMBL21099228 0.79 KRAS (0.49) KRASTNFLITAFHDAC6USP30

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-20190177338-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2019-06-13 US disclosed
WO-2019110751-A1 TETRACYCLIC COMPOUNDS AS INHIBITORS OF G12C MUTANT RAS PROTEIN, FOR USE AS ANTI-CANCER AGENTS ASTRAZENECA AB (SE) 2019-06-13 WO 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-20190177338-A1 CHEMICAL COMPOUNDS MKI67, CCNI, MCL1 KRAS 272/4885TNF 2176/4885LITAF 995/4885

“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.