SCHEMBL21711984

SCHEMBL21711984

COC(=O)c1cc(Br)cc(CN=[N+]=[N-])c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 1/20 0.46
HDAC8 Q9BY41 3/20 0.40
HDAC1 Q13547 2/20 0.40
HDAC2 Q92769 2/20 0.40
HDAC3 O15379 2/20 0.40
HDAC6 Q9UBN7 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA7 P43166 1/20 0.38
CA9 Q16790 1/20 0.38
CA14 Q9ULX7 1/20 0.38
LOXL2 Q9Y4K0 2/20 0.37
KDM4E B2RXH2 3/20 0.37
LMNA P02545 3/20 0.37
TDP1 Q9NUW8 2/20 0.37
POLB P06746 1/20 0.37
GAA P10253 1/20 0.37
NFKB1 P19838 1/20 0.37

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
SCHEMBL16147434 0.90 CA12 (0.43) HDAC8HDAC1HDAC2HDAC3HDAC6
SCHEMBL16405265 0.84 SLC7A5 (0.51) HDAC8HDAC1HDAC2HDAC3HDAC6
SCHEMBL15424210 0.83 ALDH1A1 (0.40) HDAC8HDAC1HDAC2HDAC3HDAC6
SCHEMBL13464985 0.83 HDAC8 (0.38) NOTUMHDAC8HDAC1HDAC2HDAC3
SCHEMBL27795907 0.81 HDAC8 (0.36) HDAC8HDAC1HDAC2HDAC3HDAC6
SCHEMBL2228104 0.80 NOTUM (0.57) NOTUMPTGDR2CA12CA1CA2
SCHEMBL21711730 0.80 NOTUM (0.52) NOTUMHDAC8HDAC1HDAC2HDAC3
SCHEMBL13555494 0.78 LOXL2 (0.59) LOXL2KDM4EPOLBGAACYP4F2
SCHEMBL14008690 0.78 CA12 (0.49) HDAC8HDAC1HDAC2HDAC3HDAC6
SCHEMBL27819884 0.78 KDM4E (0.34) HDAC8HDAC1HDAC2HDAC3HDAC6

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-10807959-B2 WDR5-MLL1 inhibitors and modulators VANDERBILT UNIVERSITY (US) 2020-10-20 US disclosed
US-20200055824-A1 WDR5-MLL1 INHIBITORS AND MODULATORS VANDERBILT UNIVERSITY 2020-02-20 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 (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-10807959-B2 WDR5-MLL1 inhibitors and modulators WDR5, WDR1, WDR3 NOTUM 3134/4885HDAC8 70/4885HDAC1 36/4885
US-20200055824-A1 WDR5-MLL1 INHIBITORS AND MODULATORS WDR5, WDR1, WDR3 NOTUM 3134/4885HDAC8 70/4885HDAC1 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.