SCHEMBL3970948

SCHEMBL3970948

COc1ccc(C(F)C(F)(Br)Br)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.45
TDP1 Q9NUW8 2/20 0.45
TUBB4A P04350 2/20 0.44
TUBB P07437 2/20 0.44
TUBA3C P0DPH7 2/20 0.44
TUBA1B P68363 2/20 0.44
TUBA4A P68366 2/20 0.44
TUBB4B P68371 2/20 0.44
TUBB3 Q13509 2/20 0.44
TUBB2A Q13885 2/20 0.44
TUBB8 Q3ZCM7 2/20 0.44
TUBA3E Q6PEY2 2/20 0.44
TUBA1A Q71U36 2/20 0.44
TUBA1C Q9BQE3 2/20 0.44
TUBB6 Q9BUF5 2/20 0.44
TUBB2B Q9BVA1 2/20 0.44
TUBB1 Q9H4B7 2/20 0.44
GRM8 O00222 3/20 0.43
GRM4 Q14833 3/20 0.43
GRM6 O15303 2/20 0.43

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
SCHEMBL3842764 0.84 GRM8 (0.47) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL31584827 0.83 ALDH1A1 (0.51) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL14380435 0.82 ALDH1A1 (0.47) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL27085813 0.79 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL12089924 0.79 ALDH1A1 (0.53) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL31347515 0.77 ALDH1A1 (0.51) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL7978440 0.77 GRM8 (0.54) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL7976515 0.76 ALDH1A1 (0.55) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL29192875 0.76 GRM8 (0.52) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL31480878 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C

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-7572778-B2 recognize and bind the tubulin site: antitubulin; useful for treating pathological states which arise from or are exacerbated by cell proliferation as anticancer and/or antiangiogenic activity SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2009-08-11 US disclosed
US-20060160778-A1 recognize and bind the tubulin site: antitubulin; useful for treating pathological states which arise from or are exacerbated by cell proliferation as anticancer and/or antiangiogenic activity SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2006-07-20 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-20060160778-A1 recognize and bind the tubulin site: antitubulin; useful for treating pathological states which arise from or are exacerbated by cell proliferation as anticancer and/or antiangiogenic activity TUBB, TUBB1, TUBB6 ALDH1A1 4377/4885TDP1 1419/4885TUBB4A 6/4885

“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.