SCHEMBL12694452

SCHEMBL12694452

COC(=O)/C=C/c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CCO2

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 2/20 0.54
▸ KDM4E B2RXH2 2/20 0.49
▸ ALDH1A1 P00352 2/20 0.49
▸ RIPK1 Q13546 4/20 0.42
▸ ESR2 Q92731 1/20 0.42
▸ NR1H2 P55055 2/20 0.41
▸ TRPV1 Q8NER1 1/20 0.41
▸ TTR P02766 1/20 0.40
▸ APP P05067 1/20 0.40
▸ GPR183 P32249 1/20 0.39
▸ HPGD P15428 1/20 0.39
▸ MAOB P27338 1/20 0.39
▸ MAPK1 P28482 1/20 0.39
▸ PTPN1 P18031 1/20 0.39
▸ P2RY6 Q15077 1/20 0.39
▸ GPER1 Q99527 1/20 0.39

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
SCHEMBL15783749 0.90 HDAC1 (0.53) HDAC1KDM4EALDH1A1RIPK1ESR2
SCHEMBL12694450 0.85 HDAC1 (0.48) HDAC1KDM4ERIPK1ESR2NR1H2
SCHEMBL3761090 0.85 RIPK1 (0.47) HDAC1RIPK1ESR2NR1H2MAPK1
SCHEMBL3178393 0.83 HDAC1 (0.64) HDAC1KDM4EALDH1A1ESR2NR1H2
SCHEMBL3185199 0.83 HDAC1 (0.64) HDAC1KDM4EALDH1A1ESR2NR1H2
SCHEMBL20367229 0.83 HDAC1 (0.64) HDAC1KDM4EALDH1A1ESR2NR1H2
SCHEMBL3184350 0.82 HDAC1 (0.77) HDAC1KDM4EALDH1A1ESR2NR1H2
SCHEMBL3184355 0.82 HDAC1 (0.77) HDAC1KDM4EALDH1A1ESR2NR1H2
SCHEMBL3177427 0.81 HDAC1 (0.62) HDAC1KDM4EALDH1A1RIPK1ESR2
SCHEMBL3177432 0.81 HDAC1 (0.62) HDAC1KDM4EALDH1A1RIPK1ESR2

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 HDAC1 1/4885KDM4E 166/4885ALDH1A1 559/4885

“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.

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