SCHEMBL1645808

SCHEMBL1645808

CC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 5/20 0.50
ALDH1A1 P00352 4/20 0.47
KDM4E B2RXH2 1/20 0.47
POLB P06746 1/20 0.47
MAPT P10636 5/20 0.47
LMNA P02545 3/20 0.47
MAPK1 P28482 2/20 0.47
RAF1 P04049 1/20 0.47
HPGD P15428 1/20 0.47
GFER P55789 1/20 0.47
PAX8 Q06710 1/20 0.47
CYP3A4 P08684 1/20 0.46
MEN1 O00255 1/20 0.45
APOBEC3A P31941 1/20 0.45
KMT2A Q03164 1/20 0.45
APOBEC3G Q9HC16 1/20 0.45
THRB P10828 2/20 0.44
AKR1B10 O60218 1/20 0.44
AKR1B1 P15121 1/20 0.44
HTT P42858 3/20 0.43

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
SCHEMBL27715897 0.86 CYP3A4 (0.49) ALDH1A1KDM4EPOLBMAPTLMNA
SCHEMBL1735030 0.84 POLB (0.49) ALDH1A1KDM4EPOLBMAPTLMNA
SCHEMBL27825667 0.82 THRB (0.48) VCAM1ALDH1A1KDM4EPOLBMAPT
SCHEMBL16462859 0.82 LMNA (0.48) VCAM1ALDH1A1MAPTLMNACYP3A4
SCHEMBL29707982 0.81 VCAM1 (0.51) VCAM1ALDH1A1KDM4EPOLBMAPT
SCHEMBL15880684 0.81 VCAM1 (0.51) VCAM1ALDH1A1KDM4EPOLBMAPT
SCHEMBL27673353 0.81 VCAM1 (0.50) VCAM1ALDH1A1KDM4EPOLBNPC1
SCHEMBL13624577 0.81 TSHR (0.50) ALDH1A1KDM4EPOLBMAPTLMNA
SCHEMBL13497997 0.79 ALDH1A1 (0.46) ALDH1A1POLBMAPTLMNAHPGD
SCHEMBL13034149 0.79 MEN1 (0.58) ALDH1A1MAPTMAPK1CYP3A4MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-04-28 US disclosed
EP-1519917-A4 CARBON-11 AND FLUORINE-18 LABELED RADIOLIGANDS FOR POSITRON EMISSION TOMOGRAPHY (PET) IMAGING FOR THE BRAIN SEROTONIN TRANSPORTERS UNIV COLUMBIA (US) 2006-05-17 EP disclosed
EP-1519917-A2 CARBON-11 AND FLUORINE-18 LABELED RADIOLIGANDS FOR POSITRON EMISSION TOMOGRAPHY (PET) IMAGING FOR THE BRAIN SEROTONIN TRANSPORTERS THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2005-04-06 EP disclosed
WO-2003096978-A2 CARBON-11 AND FLUORINE-18 LABELED RADIOLIGANDS FOR POSITRON EMISSION TOMOGRAPHY (PET) IMAGING FOR THE BRAIN SEROTONIN TRANSPORTERS THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2003-11-27 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 (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-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters SLC6A4, SLC18A2, SLC6A2 VCAM1 1616/4885ALDH1A1 3333/4885KDM4E 3139/4885

“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.