SCHEMBL17549802

SCHEMBL17549802

N[C@@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 1.00
AKT1 P31749 3/20 0.52
AKT2 P31751 2/20 0.52
AKT3 Q9Y243 2/20 0.52
ALDH1A1 P00352 2/20 0.52
KDM4E B2RXH2 1/20 0.52
TSHR P16473 1/20 0.52
HTT P42858 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
TDP1 Q9NUW8 1/20 0.52
MDM2 Q00987 2/20 0.51
L3MBTL1 Q9Y468 2/20 0.48
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
PARP1 P09874 2/20 0.45
DPP4 P27487 2/20 0.45
DPP8 Q6V1X1 1/20 0.43
DPP9 Q86TI2 1/20 0.43
DPP7 Q9UHL4 1/20 0.43

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
SCHEMBL19887507 1.00 HDAC8 (1.00) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4909543 1.00 HDAC8 (1.00) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4778030 0.92 HDAC8 (0.85) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4905417 0.89 HDAC8 (0.80) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4905399 0.89 HDAC8 (0.80) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4795024 0.87 HDAC8 (0.76) HDAC8SMN1; SMN2MDM2MEN1KMT2A
SCHEMBL19286366 0.85 HDAC8 (0.74) HDAC8ALDH1A1KDM4ETSHRHTT
SCHEMBL4773345 0.83 HDAC8 (0.71) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4908436 0.83 HDAC8 (0.71) HDAC8AKT1AKT2AKT3ALDH1A1
SCHEMBL4779328 0.83 HDAC8 (0.71) HDAC8AKT1AKT2AKT3DPP4

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-9745613-B2 Compounds, substrates and methods related to histone deacetylases THE BROAD INSTITUTE, INC. (US) 2017-08-29 US disclosed
US-9745613-B2 Compounds, substrates and methods related to histone deacetylases THE BROAD INSTITUTE, INC. (US) 2017-08-29 US disclosed
US-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-03-03 US disclosed
US-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-03-03 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-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES HDAC1, HDAC11, HDAC10 HDAC8 20/4885AKT1 2598/4885AKT2 3121/4885

“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.