SCHEMBL4094120

SCHEMBL4094120

NCCCCCCN(CC(=O)O)c1ccccn1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 6/20 0.45
HDAC6 Q9UBN7 5/20 0.45
HDAC2 Q92769 3/20 0.45
HDAC3 O15379 2/20 0.45
HDAC4 P56524 2/20 0.45
HDAC5 Q9UQL6 2/20 0.45
LMNA P02545 2/20 0.43
HRH1 P35367 2/20 0.42
CHRM2 P08172 1/20 0.40
ADRA2A P08913 1/20 0.40
ADRA2B P18089 1/20 0.40
ADRA2C P18825 1/20 0.40
DRD1 P21728 1/20 0.40
SLC6A2 P23975 1/20 0.40
HTR2A P28223 1/20 0.40
SLC6A4 P31645 1/20 0.40
ADRA1A P35348 1/20 0.40
OPRK1 P41145 1/20 0.40
SLC6A3 Q01959 1/20 0.40
KCNH2 Q12809 1/20 0.40

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
SCHEMBL10870987 0.82 TSHR (0.49) HDAC1HDAC6HDAC2HDAC3HDAC4
SCHEMBL10652606 0.78 CHRM2 (0.64) LMNAHRH1CHRM2ADRA2AADRA2B
SCHEMBL10651082 0.77 KCNH2 (0.43) LMNAHRH1CHRM2ADRA2AADRA2B
SCHEMBL10654586 0.77 HRH1 (0.43) LMNAHRH1CHRM2ADRA2AADRA2B
SCHEMBL21837117 0.76 LMNA (0.41) HDAC1HDAC6HDAC2HDAC3HDAC4
SCHEMBL2474794 0.76 CXCR4 (0.50) HDAC1HDAC6HDAC2HDAC3HDAC4
SCHEMBL4094117 0.76 CXCR4 (0.50) HDAC1HDAC6HDAC2HDAC3HDAC4
SCHEMBL915614 0.76 TSHR (0.46) HDAC1HDAC6HDAC2HDAC3HDAC4
SCHEMBL10652605 0.74 GBA1 (0.66) LMNAHRH1CHRM2ADRA2AADRA2B
SCHEMBL10654502 0.73 CHRM2 (0.45) LMNAHRH1CHRM2ADRA2AADRA2B

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8440841-B2 5-pyrrolidinylsulfonyl isatin derivatives Universitätsklinikum Münster (DE) 2013-05-14 US disclosed
US-20090041664-A1 5-Pyrrolidinylsulfonyl Isatin Derivatives UNIVERSITATSKLINIKUM MUNSTER (DE) 2009-02-12 US disclosed
EP-1682113-B1 INHIBITOR IMAGING AGENTS GE HEALTHCARE LTD (GB) 2008-01-23 EP disclosed
EP-1841759-A2 5-PYRROLIDINYLSULFONYL ISATIN DERIVATIVES Universitätsklinikum Münster (DE) 2007-10-10 EP disclosed
US-20070184537-A1 Method for the linkage of bifunctional chelating agents and (radioactive) transition metal complexes to proteins and peptides PAUL SCHERRER INSTITUT (CH) 2007-08-09 US disclosed
US-20070104644-A1 Inhibitor imaging agents CUTHBERTSON ALAN 2007-05-10 US disclosed
CN-1901894-A Inhibitor imaging agents GE HEALTHCARE LTD (GB) 2007-01-24 CN disclosed
EP-1682113-A1 INHIBITOR IMAGING AGENTS GE Healthcare Limited (GB) 2006-07-26 EP disclosed
WO-2006074799-A2 5-PYRROLIDINYLSULFONYL ISATIN DERIVATIVES Universitätsklinikum Münster (DE) 2006-07-20 WO disclosed
WO-2005049005-A1 INHIBITOR IMAGING AGENTS GE HEALTHCARE LIMITED (GB) 2005-06-02 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 (3 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-20090041664-A1 5-Pyrrolidinylsulfonyl Isatin Derivatives CASP5, CTSZ, CTSS HDAC1 2391/4885HDAC6 1214/4885HDAC2 2826/4885
US-20070184537-A1 Method for the linkage of bifunctional chelating agents and (radioactive) transition metal complexes to proteins and peptides EPRS1, SLC7A11, QPCTL HDAC1 1627/4885HDAC6 1675/4885HDAC2 2824/4885
US-20070104644-A1 Inhibitor imaging agents MMP3, MMP1, MMP10 HDAC1 63/4885HDAC6 101/4885HDAC2 237/4885

“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.