SCHEMBL9913656

SCHEMBL9913656

[C-]#[N+]c1ccc(C(Br)c2ccc(C#N)cc2)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.38
CYP19A1 P11511 7/20 0.37
CYP2A6 P11509 2/20 0.34
ALDH1A1 P00352 1/20 0.34
CA12 O43570 1/20 0.34
CA2 P00918 1/20 0.34
CA3 P07451 1/20 0.34
CA6 P23280 1/20 0.34
CA9 Q16790 1/20 0.34
CA14 Q9ULX7 1/20 0.34
TSHR P16473 2/20 0.33
CYP3A4 P08684 1/20 0.33
CYP11B1 P15538 1/20 0.33
CYP11B2 P19099 1/20 0.33
CYP2C19 P33261 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
MAOA P21397 1/20 0.32

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
SCHEMBL13403830 0.85 CYP19A1 (0.52) GSK3BCYP19A1CYP2A6ALDH1A1CA12
SCHEMBL4003869 0.84 GSK3B (0.48) GSK3BCYP19A1CYP2A6ALDH1A1CA12
SCHEMBL324969 0.84 CA2 (0.46) CYP2A6ALDH1A1CA12CA2CA3
SCHEMBL9913657 0.81 CA2 (0.39) GSK3BCYP19A1CYP2A6ALDH1A1CA12
SCHEMBL9913645 0.81 CYP19A1 (0.37) CYP19A1CYP2A6ALDH1A1CA12CA2
SCHEMBL9913659 0.81 CYP2A6 (0.39) CYP19A1CYP2A6ALDH1A1CA12CA2
SCHEMBL8773276 0.78 MMP3 (0.52) CYP2A6ALDH1A1CA12CA2CA3
SCHEMBL8974055 0.78 MMP3 (0.52) CYP2A6ALDH1A1CA12CA2CA3
SCHEMBL10300064 0.78 CA2 (0.41) CYP2A6ALDH1A1CA12CA2CA3
SCHEMBL13019484 0.78 MMP3 (0.52) CYP2A6ALDH1A1CA12CA2CA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8198460-B2 Process for preparation of letrozole and its intermediates FRESENIUS KABI ONCOLOGY LTD. (IN) 2012-06-12 US disclosed
US-20100234617-A1 PROCESS FOR PREPARATION OF LETROZOLE AND ITS INTERMEDIATES FRESENIUS KABI ONCOLOGY LTD. (IN) 2010-09-16 US disclosed
US-7465749-B2 The impurity isoletrozole is more rapidly oxidized to 4,4'-dicyanobenzophenone than Letrozole, which can be seperated by crystallization to yield highly purified letrozole CHEMAGIS, LTD. (IL) 2008-12-16 US disclosed
US-20070112203-A1 The impurity isoletrozole is more rapidly oxidized to 4,4'-dicyanobenzophenone than Letrozole, which can be seperated by crystallization to yield highly purified letrozole CHEMAGIS LTD. (IL) 2007-05-17 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-20070112203-A1 The impurity isoletrozole is more rapidly oxidized to 4,4'-dicyanobenzophenone than Letrozole, which can be seperated by crystallization to yield highly purified letrozole CYP19A1, HSD17B11, SHBG GSK3B 1167/4885CYP19A1 1/4885CYP2A6 189/4885
US-20100234617-A1 PROCESS FOR PREPARATION OF LETROZOLE AND ITS INTERMEDIATES CYP19A1, CYP4B1, CYP3A4 GSK3B 449/4885CYP19A1 1/4885CYP2A6 36/4885

“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.