SCHEMBL17030741

SCHEMBL17030741

CC(C)(C)c1c(F)cccc1C#N

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.39
PDK1 Q15118 1/20 0.37
PDK2 Q15119 1/20 0.37
PDK3 Q15120 1/20 0.37
PDK4 Q16654 1/20 0.37
CUL4A Q13619 1/20 0.36
AR P10275 6/20 0.36
BCAT1 P54687 1/20 0.36
TRPV4 Q9HBA0 1/20 0.34
ALDH1A1 P00352 2/20 0.34
HTT P42858 1/20 0.34
KAT6A Q92794 1/20 0.34
HTR2A P28223 1/20 0.34
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
NOTUM Q6P988 1/20 0.33
SLC22A12 Q96S37 1/20 0.33
PGR P06401 1/20 0.33
TDP1 Q9NUW8 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
SCHEMBL20143843 0.85 TSHR (0.46) TSHRPDK1PDK2PDK3PDK4
SCHEMBL29378798 0.82 AR (0.41) TSHRPDK2CUL4AARBCAT1
SCHEMBL1994873 0.82 AR (0.41) TSHRPDK2CUL4AARBCAT1
SCHEMBL79047 0.78 ACHE (0.39) PDK1PDK2PDK3PDK4GAA
SCHEMBL13748556 0.78 TSHR (0.56) TSHRARALDH1A1HTTKDM4E
SCHEMBL21718388 0.78 DYRK1A (0.42) TSHRARTRPV4ALDH1A1HTT
SCHEMBL13209347 0.78 CA2 (0.41) TSHRPDK1PDK2PDK3PDK4
SCHEMBL25456460 0.76 TSHR (0.39) TSHRPDK1PDK2PDK3PDK4
SCHEMBL21718859 0.76 DYRK1A (0.42) TSHRPDK1PDK2PDK3PDK4
SCHEMBL21718846 0.76 DYRK1A (0.41) TSHRPDK1PDK2PDK3PDK4

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 41 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240226113-A1 HETEROCYCLIC COMPOUNDS AND USES THEREOF KUMQUAT BIOSCIENCES INC. 2024-07-11 US disclosed
US-20240226113-A1 HETEROCYCLIC COMPOUNDS AND USES THEREOF KUMQUAT BIOSCIENCES INC. 2024-07-11 US disclosed
US-12030904-B2 Phospholipid compounds and uses thereof GILEAD SCIENCES, INC. (US) 2024-07-09 US disclosed
US-12030904-B2 Phospholipid compounds and uses thereof GILEAD SCIENCES, INC. (US) 2024-07-09 US disclosed
US-20240025932-A1 PHOSPHOLIPID COMPOUNDS AND USES THEREOF GILEAD SCIENCES, INC. 2024-01-25 US disclosed
US-20240025932-A1 PHOSPHOLIPID COMPOUNDS AND USES THEREOF GILEAD SCIENCES, INC. 2024-01-25 US disclosed
US-20230373985-A1 KINASE MODULATORS AND METHODS OF USE THEREOF ORIGENIS GMBH (DE) 2023-11-23 US disclosed
US-20230373985-A1 KINASE MODULATORS AND METHODS OF USE THEREOF ORIGENIS GMBH (DE) 2023-11-23 US disclosed
US-20230322747-A1 OXADIAZOLE HDAC6 INHIBITORS AND USES THEREOF EIKONIZO THERAPEUTICS, INC. (US) 2023-10-12 US disclosed
US-11773122-B2 Phospholipid compounds and uses thereof GILEAD SCIENCES. INC. (US) 2023-10-03 US disclosed
US-10011600-B2 Methods and compositions for inhibition of Ras ARAXES PHARMA LLC (US) 2018-07-03 US disclosed
US-10011600-B2 Methods and compositions for inhibition of Ras ARAXES PHARMA LLC (US) 2018-07-03 US disclosed
US-20180118757-A1 SUBSTITUTED QUINAZOLINES AS INHIBITORS OF KRAS G12C ARAXES PHARMA LLC 2018-05-03 US disclosed
US-20180118757-A1 SUBSTITUTED QUINAZOLINES AS INHIBITORS OF KRAS G12C ARAXES PHARMA LLC 2018-05-03 US disclosed
US-9840516-B2 Substituted quinazolines as inhibitors of KRAS G12C ARAXES PHARMA LLC (US) 2017-12-12 US disclosed
US-9840516-B2 Substituted quinazolines as inhibitors of KRAS G12C ARAXES PHARMA LLC (US) 2017-12-12 US disclosed
US-20170247376-A1 METHODS AND COMPOSITIONS FOR INHIBITION OF RAS ARAXES PHARMA LLC (US) 2017-08-31 US disclosed
US-20170247376-A1 METHODS AND COMPOSITIONS FOR INHIBITION OF RAS ARAXES PHARMA LLC (US) 2017-08-31 US disclosed
US-20160166571-A1 COMBINATION THERAPIES FOR TREATMENT OF CANCER ARAXES PHARMA LLC 2016-06-16 US disclosed
US-20150239900-A1 INHIBITORS OF KRAS G12C ARAXES PHARMA LLC 2015-08-27 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 (11 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-20170247376-A1 METHODS AND COMPOSITIONS FOR INHIBITION OF RAS KRAS, NRAS, HRAS TSHR 4463/4885PDK1 3958/4885PDK2 4299/4885
US-20230322747-A1 OXADIAZOLE HDAC6 INHIBITORS AND USES THEREOF HDAC6, HDAC1, HDAC11 TSHR 4540/4885PDK1 1190/4885PDK2 1109/4885
US-20230373985-A1 KINASE MODULATORS AND METHODS OF USE THEREOF TYK2, MAPKAPK2, MAP3K20 TSHR 1756/4885PDK1 879/4885PDK2 580/4885
US-12030904-B2 Phospholipid compounds and uses thereof PHOSPHO1, SGMS2, SGMS1 TSHR 4567/4885PDK1 1017/4885PDK2 818/4885
US-20240226113-A1 HETEROCYCLIC COMPOUNDS AND USES THEREOF TP53, HRAS, KRAS TSHR 2163/4885PDK1 185/4885PDK2 869/4885
US-20180118757-A1 SUBSTITUTED QUINAZOLINES AS INHIBITORS OF KRAS G12C KRAS, NRAS, HRAS TSHR 2014/4885PDK1 2717/4885PDK2 2371/4885
US-20150239900-A1 INHIBITORS OF KRAS G12C KRAS, NRAS, HRAS TSHR 1662/4885PDK1 2903/4885PDK2 3771/4885
US-20240025932-A1 PHOSPHOLIPID COMPOUNDS AND USES THEREOF PHOSPHO1, SGMS2, SGMS1 TSHR 4567/4885PDK1 1017/4885PDK2 818/4885
US-11773122-B2 Phospholipid compounds and uses thereof PHOSPHO1, SGMS2, SGMS1 TSHR 4567/4885PDK1 1017/4885PDK2 818/4885
US-10011600-B2 Methods and compositions for inhibition of Ras KRAS, NRAS, HRAS TSHR 4463/4885PDK1 3958/4885PDK2 4299/4885
US-20160166571-A1 COMBINATION THERAPIES FOR TREATMENT OF CANCER KRAS, TP53, HRAS TSHR 4276/4885PDK1 1749/4885PDK2 1992/4885

“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.