SCHEMBL13435808

SCHEMBL13435808

O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)c[n+]([O-])cc1Cl

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH2 P05091 1/20 0.74
TP53 P04637 2/20 0.62
CRHBP P24387 1/20 0.62
RECQL P46063 1/20 0.62
CRHR2 Q13324 1/20 0.62
LMNA P02545 3/20 0.61
KDM4E B2RXH2 2/20 0.61
HPGD P15428 4/20 0.58
MEN1 O00255 2/20 0.58
KMT2A Q03164 2/20 0.58
TSHR P16473 2/20 0.58
MAPK1 P28482 3/20 0.57
MMP13 P45452 1/20 0.57
ALDH1A1 P00352 2/20 0.56
HSD17B10 Q99714 2/20 0.55
HSP90AA1 P07900 1/20 0.55
TDP1 Q9NUW8 1/20 0.55
POLB P06746 3/20 0.55
MAPT P10636 2/20 0.55
ALOX12 P18054 1/20 0.55

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
SCHEMBL16864899 0.92 ALDH2 (0.64) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL16864900 0.88 ALDH2 (0.74) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL13435809 0.86 TP53 (0.62) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL13435810 0.85 ALDH2 (0.60) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL10107747 0.85 ALDH2 (0.81) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL503808 0.85 ALDH2 (1.00) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL13435813 0.84 ALDH2 (0.71) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL16994124 0.83 ALDH2 (0.77) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL10107746 0.83 ALDH2 (0.77) ALDH2TP53CRHBPRECQLCRHR2
SCHEMBL13435824 0.83 PKM (0.65) ALDH2TP53CRHBPRECQLCRHR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8906942-B2 Modulators of aldhehyde dehydrogenase activity and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2014-12-09 US disclosed
US-20130253010-A1 Modulators of Aldhehyde Dehydrogenase Activity and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2013-09-26 US disclosed
US-8354435-B2 Modulators of aldehyde dehydrogenase activity and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2013-01-15 US disclosed
WO-2010028175-A1 MODULATORS OF ALDEHYDE DEHYDROGENASE ACTIVITY AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2010-03-11 WO disclosed
US-20100063100-A1 MODULATORS OF ALDEHYDE DEHYDROGENASE ACTIVITY AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-03-11 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 (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-20130253010-A1 Modulators of Aldhehyde Dehydrogenase Activity and Methods of Use Thereof ALDH2, ALDH3A1, ALDH1A1 ALDH2 1/4885TP53 2060/4885CRHBP 4056/4885
US-20100063100-A1 MODULATORS OF ALDEHYDE DEHYDROGENASE ACTIVITY AND METHODS OF USE THEREOF ALDH2, ALDH3A1, ALDH1A1 ALDH2 1/4885TP53 1915/4885CRHBP 4054/4885

“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.