SCHEMBL15768953

SCHEMBL15768953

CC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])c(Br)c1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.37
LMNA P02545 4/20 0.37
POLB P06746 1/20 0.37
ALDH1A1 P00352 3/20 0.37
CYP19A1 P11511 1/20 0.36
MEN1 O00255 4/20 0.36
RAB9A P51151 3/20 0.36
NPC1 O15118 2/20 0.35
HTT P42858 2/20 0.35
AURKA O14965 1/20 0.35
HCAR3 P49019 2/20 0.34
CDC25B P30305 1/20 0.34
MAPT P10636 4/20 0.34
SMN1; SMN2 Q16637 4/20 0.34
MAPK1 P28482 2/20 0.34
PDE7A Q13946 1/20 0.34
PDE7B Q9NP56 1/20 0.34
GAA P10253 1/20 0.33
ALOX12 P18054 1/20 0.33

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
SCHEMBL12498189 1.00 KMT2A (0.37) KMT2ALMNAPOLBALDH1A1CYP19A1
SCHEMBL12498987 0.82 LMNA (0.49) KMT2ALMNAPOLBALDH1A1MEN1
SCHEMBL15768694 0.81 ALDH1A1 (0.41) KMT2ALMNAPOLBALDH1A1MEN1
SCHEMBL15768692 0.81 ALDH1A1 (0.41) KMT2ALMNAPOLBALDH1A1MEN1
SCHEMBL12498139 0.81 ALDH1A1 (0.41) KMT2ALMNAPOLBALDH1A1MEN1
SCHEMBL12499506 0.80 SLC9A1 (0.38) POLBHTTMAPTSMN1; SMN2GAA
SCHEMBL15768959 0.80 SLC9A1 (0.38) POLBHTTMAPTSMN1; SMN2GAA
SCHEMBL15768616 0.76 HDAC4 (0.46) KMT2ALMNAALDH1A1MEN1RAB9A
SCHEMBL12498741 0.75 L3MBTL1 (0.42) KMT2ALMNAALDH1A1MEN1RAB9A
SCHEMBL15768716 0.75 L3MBTL1 (0.42) KMT2ALMNAALDH1A1MEN1RAB9A

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-9765054-B2 Histone deacetylase inhibitors and compositions and methods of use thereof CHDI FOUNDATION, INC. (US) 2017-09-19 US disclosed
US-20140163009-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF CHDI Foundation (US) 2014-06-12 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-20140163009-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF HDAC1, HDAC7, HDAC5 KMT2A 84/4885LMNA 468/4885POLB 252/4885

“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.