SCHEMBL11203708

SCHEMBL11203708

N#CC(=O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 2/20 0.59
CES1 P23141 2/20 0.59
GSK3B P49841 2/20 0.55
SRD5A2 P31213 1/20 0.52
PTPN1 P18031 2/20 0.50
DHODH Q02127 1/20 0.49
CYP1A1 P04798 4/20 0.46
CYP1B1 Q16678 4/20 0.46
MAOB P27338 1/20 0.46
NR4A1 P22736 1/20 0.46
NR4A2 P43354 1/20 0.46
NR4A3 Q92570 1/20 0.46
CYP1A2 P05177 1/20 0.46
P4HB P07237 1/20 0.45
MEN1 O00255 1/20 0.44
HPGD P15428 1/20 0.44
TSHR P16473 1/20 0.44
KMT2A Q03164 1/20 0.44
KIF11 P52732 1/20 0.44
EPHX2 P34913 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
SCHEMBL10719753 0.82 GSK3B (0.43) GSK3BSRD5A2CYP1A2MEN1HPGD
SCHEMBL10970414 0.81 TSHR (0.37) CES2CES1GSK3BDHODHMEN1
SCHEMBL12045745 0.79 CES2 (0.59) CES2CES1GSK3BSRD5A2PTPN1
SCHEMBL10891997 0.79 HDAC1 (0.53) SRD5A2CYP1A2MEN1KMT2AKIF11
SCHEMBL10897558 0.77 CES2 (0.65) CES2SRD5A2MAOBMEN1HPGD
SCHEMBL11335661 0.77 DHODH (0.62) CES2CES1GSK3BSRD5A2PTPN1
SCHEMBL11335664 0.77 DHODH (0.62) CES2CES1GSK3BSRD5A2PTPN1
SCHEMBL10945003 0.77 CES2 (0.50) CES2CES1GSK3BSRD5A2PTPN1
SCHEMBL17303305 0.76 CES2 (0.55) CES2CES1GSK3BSRD5A2PTPN1
Water SCHEMBL28138640 0.76 SRD5A2 (0.83) CES2CES1GSK3BSRD5A2PTPN1

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-9630933-B2 Method for producing 1-H-tetrazole derivative NIPPON SODA CO., LTD. (JP) 2017-04-25 US disclosed
US-9630933-B2 Method for producing 1-H-tetrazole derivative NIPPON SODA CO., LTD. (JP) 2017-04-25 US disclosed
US-20150322021-A1 METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE NIPPON SODA CO., LTD. (JP) 2015-11-12 US disclosed
US-20150322021-A1 METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE NIPPON SODA CO., LTD. (JP) 2015-11-12 US disclosed
US-20150158829-A1 METHOD FOR PRODUCING AZIDE COMPOUND, AND METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE NIPPON SODA CO., LTD. (JP) 2015-06-11 US disclosed
US-20150158829-A1 METHOD FOR PRODUCING AZIDE COMPOUND, AND METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE NIPPON SODA CO., LTD. (JP) 2015-06-11 US disclosed
EP-0093338-A1 Method for the preparation of cyanohydrine-carboxylic-acid esters BAYER AG (DE) 1983-11-09 EP 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 (2 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-20150322021-A1 METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE CBR1, RIF1, CBR3 CES2 2160/4885CES1 2747/4885GSK3B 1841/4885
US-20150158829-A1 METHOD FOR PRODUCING AZIDE COMPOUND, AND METHOD FOR PRODUCING 1-H-TETRAZOLE DERIVATIVE AS3MT, MSMO1, ABL1 CES2 1018/4885CES1 3326/4885GSK3B 2888/4885

“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.