SCHEMBL545829

SCHEMBL545829

O=C(Nc1ccc(CN2CCCC2)c(C(F)(F)F)c1)C1CCc2ccc(Oc3ccnc(C4=NCCN4)c3)cc2C1

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
RAF1 P04049 10/20 0.58
BRAF P15056 10/20 0.58
SRC P12931 4/20 0.46
ABL1 P00519 5/20 0.43
BCR P11274 2/20 0.43
MKNK1 Q9BUB5 2/20 0.43
MKNK2 Q9HBH9 2/20 0.43
CDK1 P06493 1/20 0.42
CDK2 P24941 1/20 0.42
CDK8 P49336 1/20 0.42
FLT3 P36888 2/20 0.41
NTRK1 P04629 1/20 0.41
RET P07949 1/20 0.41
KDR P35968 1/20 0.41
NTRK3 Q16288 1/20 0.41
NTRK2 Q16620 1/20 0.41
AXL P30530 1/20 0.41
MERTK Q12866 1/20 0.41

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
SCHEMBL10200174 0.95 RAF1 (0.57) RAF1BRAFSRCABL1BCR
SCHEMBL545253 0.95 BRAF (0.58) RAF1BRAFSRCABL1CDK1
SCHEMBL14493297 0.90 BRAF (0.64) RAF1BRAFKDR
SCHEMBL10200185 0.89 BRAF (0.62) RAF1BRAFKDR
SCHEMBL545580 0.86 BRAF (0.63) RAF1BRAFSRCABL1BCR
SCHEMBL545791 0.86 BRAF (0.70) RAF1BRAFKDR
SCHEMBL547123 0.86 BRAF (0.70) RAF1BRAFKDR
SCHEMBL545179 0.86 BRAF (0.70) RAF1BRAFKDR
SCHEMBL545766 0.86 BRAF (0.58) RAF1BRAFKDR
Hydrochloric Acid SCHEMBL547568 0.85 BRAF (0.69) RAF1BRAFKDR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US claimed
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
WO-2007067444-A1 BICYCLIC COMPOUNDS WITH KINASE INHIBITORY ACTIVITY MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-14 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-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MAP3K20, MAP3K1, MAP3K5 RAF1 198/4885BRAF 215/4885SRC 180/4885

“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.