SCHEMBL21050677

SCHEMBL21050677

O=C(O)N1CCN(c2c([N+](=O)[O-])cnc3cc(Br)c(Cl)cc23)C(CO)C1

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ABL1 P00519 1/20 0.36
BCR P11274 1/20 0.36
KRAS P01116 7/20 0.32
CYP8B1 Q9UNU6 1/20 0.32
KDM4E B2RXH2 1/20 0.32
CUL4A Q13619 1/20 0.31
PDGFRB P09619 1/20 0.31
MEN1 O00255 1/20 0.30
ALDH1A1 P00352 1/20 0.30
KMT2A Q03164 1/20 0.30
ENPP2 Q13822 1/20 0.30

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
SCHEMBL21050676 1.00 ABL1 (0.36) ABL1BCRKRASCYP8B1KDM4E
SCHEMBL21050764 1.00 ABL1 (0.36) ABL1BCRKRASCYP8B1KDM4E
SCHEMBL21050944 0.96 ABL1 (0.36) ABL1BCRKRASCYP8B1KDM4E
SCHEMBL21050918 0.93 ABL1 (0.36) ABL1BCRKRASCYP8B1PDGFRB
SCHEMBL21050673 0.88 ABL1 (0.38) ABL1BCRKRASCYP8B1PDGFRB
SCHEMBL21099361 0.87 MET (0.39) CYP8B1ALDH1A1
SCHEMBL21099203 0.87 MET (0.39) CYP8B1ALDH1A1
SCHEMBL21137316 0.87 MET (0.39) CYP8B1ALDH1A1
SCHEMBL21052452 0.87 PDGFRB (0.33) KRASCYP8B1KDM4ECUL4APDGFRB
SCHEMBL21050711 0.87 PDGFRB (0.33) KRASCYP8B1KDM4ECUL4APDGFRB

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 3 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
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 (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 ABL1 84/4885BCR 1121/4885KRAS 272/4885
US-10597405-B2 Chemical compounds MKI67, CCNI, MCL1 ABL1 84/4885BCR 1121/4885KRAS 272/4885

“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.