SCHEMBL10107727

SCHEMBL10107727

O=C(NCc1ccc2c(c1)OCO2)c1sccc1Br

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.63
HSP90AA1 P07900 1/20 0.62
TDP1 Q9NUW8 1/20 0.59
LMNA P02545 2/20 0.58
MEN1 O00255 1/20 0.58
MAPK1 P28482 1/20 0.58
MMP13 P45452 1/20 0.58
KMT2A Q03164 1/20 0.58
MAPT P10636 2/20 0.57
ALDH1A1 P00352 2/20 0.57
TP53 P04637 1/20 0.57
CRHBP P24387 1/20 0.57
RECQL P46063 1/20 0.57
CRHR2 Q13324 1/20 0.57
POLB P06746 1/20 0.57
PKM P14618 1/20 0.57
TSHR P16473 1/20 0.57
HSD17B10 Q99714 1/20 0.56
SMN1; SMN2 Q16637 2/20 0.56
L3MBTL1 Q9Y468 1/20 0.56

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
SCHEMBL1394561 0.78 HPGD (0.69) HPGDHSP90AA1LMNAMEN1MAPK1
SCHEMBL6179510 0.77 LMNA (0.83) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL108263 0.76 ALDH1A1 (0.92) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL6781831 0.76 HSP90AA1 (0.82) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL179085 0.75 RAB9A (0.76) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL1286239 0.75 KMT2A (0.60) HPGDMEN1KMT2AMAPTTSHR
SCHEMBL8293880 0.75 HSP90AA1 (0.61) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL6179534 0.74 PKM (0.65) HPGDLMNAMAPK1KMT2AMAPT
SCHEMBL2937877 0.74 SMN1; SMN2 (0.70) HPGDHSP90AA1TDP1LMNAMEN1
SCHEMBL6178238 0.74 HPGD (0.68) HPGDHSP90AA1TDP1LMNAMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9315484-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof The Board of Trustees—Leland Stanford Junior University (US) 2016-04-19 US disclosed
US-9315484-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof The Board of Trustees—Leland Stanford Junior University (US) 2016-04-19 US disclosed
US-9273025-B2 2016-03-01 US disclosed
US-9273025-B2 2016-03-01 US disclosed
US-9102651-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof The Board of Trustees-Leland Stanford Junior University (US) 2015-08-11 US disclosed
US-9102651-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof The Board of Trustees-Leland Stanford Junior University (US) 2015-08-11 US disclosed
US-20150105456-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2015-04-16 US disclosed
US-20150105456-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2015-04-16 US disclosed
US-20120010248-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2012-01-12 US disclosed
US-20120010248-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2012-01-12 US disclosed
US-20110105602-A2 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-05-05 US disclosed
US-20110105602-A2 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-05-05 US disclosed
US-20090082431-A1 MITOCHONDRIAL ALDEHYDE DEHYDROGENASE-2 MODULATORS AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-03-26 US disclosed
US-20090082431-A1 MITOCHONDRIAL ALDEHYDE DEHYDROGENASE-2 MODULATORS AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-03-26 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 (4 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-20150105456-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof ALDH2, ALDH5A1, AK2 HPGD 184/4885HSP90AA1 718/4885TDP1 1174/4885
US-20110105602-A2 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof ALDH2, ALDH5A1, AK2 HPGD 184/4885HSP90AA1 718/4885TDP1 1174/4885
US-20120010248-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof ALDH2, ALDH5A1, AK2 HPGD 184/4885HSP90AA1 718/4885TDP1 1174/4885
US-20090082431-A1 MITOCHONDRIAL ALDEHYDE DEHYDROGENASE-2 MODULATORS AND METHODS OF USE THEREOF ALDH2, ALDH5A1, AK2 HPGD 184/4885HSP90AA1 718/4885TDP1 1174/4885

“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.