SCHEMBL3570133

SCHEMBL3570133

O=[N+]([O-])c1ccc(OCCCN2CCC(F)C2)cc1

nearest known ligand 0.66

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.64
KDM4E B2RXH2 3/20 0.64
SMN1; SMN2 Q16637 1/20 0.64
HRH3 Q9Y5N1 7/20 0.61
LTA4H P09960 1/20 0.54
PTGS1 P23219 1/20 0.54
PTGS2 P35354 1/20 0.54
TDP1 Q9NUW8 2/20 0.54
KMT2A Q03164 1/20 0.54
SIGMAR1 Q99720 1/20 0.53
HRH2 P25021 1/20 0.52
HRH1 P35367 1/20 0.52
MAPT P10636 2/20 0.50
GALR3 O60755 1/20 0.50
SLC6A4 P31645 1/20 0.49

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
SCHEMBL21814275 0.86 KDM4E (0.79) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL492115 0.83 KDM4E (0.68) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL9563319 0.83 HRH3 (0.66) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL492006 0.81 KDM4E (0.91) ALDH1A1KDM4ESMN1; SMN2HRH3TDP1
SCHEMBL21814297 0.81 KDM4E (0.91) ALDH1A1KDM4ESMN1; SMN2HRH3TDP1
SCHEMBL4453239 0.81 HRH3 (0.89) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL21814264 0.80 HRH3 (0.86) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL3582593 0.80 HRH3 (0.64) HRH3LTA4HPTGS1PTGS2SIGMAR1
SCHEMBL491607 0.80 HRH3 (0.86) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H
SCHEMBL521113 0.79 HRH3 (0.71) ALDH1A1KDM4ESMN1; SMN2HRH3LTA4H

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-7749530-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-07-06 US disclosed
WO-2010075197-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2010-07-01 WO disclosed
US-7692005-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-04-06 US disclosed
US-20090208557-A1 Kinase inhibitors ALLERGAN, INC. 2009-08-20 US disclosed
EP-1902025-A1 KINASE INHIBITORS Allergan, Inc. (US) 2008-03-26 EP disclosed
US-20070032478-A1 Kinase Inhibitors ALLERGAN, INC. 2007-02-08 US disclosed
WO-2007008895-A1 KINASE INHIBITORS ALLERGAN, INC. (US) 2007-01-18 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 (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-20090208557-A1 Kinase inhibitors PTK2, MAP3K6, MAP3K20 ALDH1A1 2605/4885KDM4E 891/4885SMN1; SMN2 4781/4885
US-20070032478-A1 Kinase Inhibitors ABL1, LCK, ERBB2 ALDH1A1 2379/4885KDM4E 1393/4885SMN1; SMN2 4664/4885

“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.