SCHEMBL9944868

SCHEMBL9944868

CCOC(=O)c1cc([N+](=O)[O-])c(NC)cc1N1CCC(F)(F)CC1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.47
SMN1; SMN2 Q16637 4/20 0.47
POLB P06746 3/20 0.47
LMNA P02545 2/20 0.47
GALR2 O43603 1/20 0.47
MITF O75030 1/20 0.47
HSP90AA1 P07900 1/20 0.47
HPGD P15428 1/20 0.47
XBP1 P17861 1/20 0.47
CCR6 P51684 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
MAPT P10636 7/20 0.42
KMT2A Q03164 2/20 0.41
MEN1 O00255 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
GPR174 Q9BXC1 2/20 0.40
RAB9A P51151 2/20 0.40
NPC1 O15118 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
SCHEMBL9944872 0.91 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9944864 0.85 ALDH1A1 (0.54) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9944759 0.84 GPR174 (0.52) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9899319 0.83 SIRT6 (0.41) ALDH1A1POLBLMNAHPGDMAPT
SCHEMBL9899253 0.83 ALDH1A1 (0.44) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9944869 0.83 ALDH1A1 (0.42) ALDH1A1LMNAHPGDKDM4E
SCHEMBL9944859 0.81 ALDH1A1 (0.48) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9944921 0.80 ALDH1A1 (0.47) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL9944980 0.79 L3MBTL1 (0.53) ALDH1A1SMN1; SMN2POLBLMNAHPGD
SCHEMBL23044841 0.77 MAPT (0.49) ALDH1A1SMN1; SMN2POLBLMNAGALR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES ALDH1A1 126/4885SMN1; SMN2 4246/4885POLB 2315/4885

“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.