SCHEMBL12694395

SCHEMBL12694395

CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccccc1N

nearest known ligand 0.72

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.49
PPARG P37231 4/20 0.48
FABP7 O15540 3/20 0.48
FABP5 Q01469 2/20 0.48
CYP1A2 P05177 2/20 0.48
CYP2C19 P33261 2/20 0.48
MEN1 O00255 1/20 0.48
CYP2D6 P10635 1/20 0.48
KMT2A Q03164 1/20 0.48
GAA P10253 1/20 0.48
HDAC4 P56524 1/20 0.46
POLB P06746 2/20 0.45
ALDH1A1 P00352 1/20 0.45
HSD17B10 Q99714 1/20 0.45
KDM4E B2RXH2 1/20 0.45
TP53 P04637 1/20 0.44

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
SCHEMBL14276798 0.88 TSHR (0.60) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL5122894 0.88 TSHR (0.60) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL12694396 0.87 HDAC4 (0.61) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL15786645 0.86 TSHR (0.49) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL15768581 0.86 HDAC4 (0.61) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL18418086 0.85 GAA (0.63) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL18462855 0.85 GAA (0.63) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL17366557 0.85 GAA (0.63) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL15768954 0.84 HDAC4 (0.58) TSHRPPARGFABP7FABP5CYP1A2
SCHEMBL15768723 0.84 HDAC4 (0.58) TSHRPPARGFABP7FABP5CYP1A2

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 7 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-9765054-B2 Histone deacetylase inhibitors and compositions and methods of use thereof CHDI FOUNDATION, INC. (US) 2017-09-19 US disclosed
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
US-20140163009-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF CHDI Foundation (US) 2014-06-12 US disclosed
US-20140163009-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF CHDI Foundation (US) 2014-06-12 US disclosed
WO-2012103008-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF CHDI FOUNDATION, INC. (US) 2012-08-02 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-20140163009-A1 HISTONE DEACETYLASE INHIBITORS AND COMPOSITIONS AND METHODS OF USE THEREOF HDAC1, HDAC7, HDAC5 TSHR 4604/4885PPARG 1768/4885FABP7 2220/4885

“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.