SCHEMBL4888549

SCHEMBL4888549

O=C(CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRM1 P11229 1/20 0.67
PTGS1 P23219 1/20 0.50
SLC6A2 P23975 1/20 0.50
SLC6A4 P31645 1/20 0.50
KCNH2 Q12809 4/20 0.45
ENPP2 Q13822 8/20 0.45
MAPT P10636 3/20 0.41
ALDH1A1 P00352 2/20 0.41
HTT P42858 1/20 0.41
LMNA P02545 1/20 0.40
TP53 P04637 1/20 0.39
KCNA5 P22460 1/20 0.38
LDHA P00338 1/20 0.37

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
SCHEMBL4887392 0.89 CHRM1 (0.51) CHRM1ENPP2MAPTALDH1A1HTT
SCHEMBL4887369 0.89 CHRM1 (0.51) CHRM1ENPP2MAPTALDH1A1HTT
SCHEMBL508657 0.88 CHRM1 (0.62) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL508656 0.88 CHRM1 (0.62) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL4884286 0.83 CHRM1 (0.71) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL4884274 0.83 CHRM1 (0.71) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL4891561 0.81 CHRM1 (0.61) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL4882765 0.81 CHRM1 (0.73) CHRM1PTGS1SLC6A2SLC6A4KCNH2
SCHEMBL4882751 0.81 CHRM1 (0.73) CHRM1PTGS1SLC6A2SLC6A4KCNH2
Pretomanid SCHEMBL14004006 0.81 CHRM1 (1.00) CHRM1PTGS1SLC6A2SLC6A4KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080275035-A1 Nitroimidazole Compounds JIRICEK JAN 2008-11-06 US disclosed
US-20080275035-A1 Nitroimidazole Compounds JIRICEK JAN 2008-11-06 US disclosed
US-20080275035-A1 Nitroimidazole Compounds JIRICEK JAN 2008-11-06 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-20080275035-A1 Nitroimidazole Compounds NQO2, NQO1, MT-ND2 CHRM1 1746/4885PTGS1 745/4885SLC6A2 1846/4885

“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.