SCHEMBL16135693

SCHEMBL16135693

O=C(NCc1ccc(F)c(F)c1)c1c(Cl)ccnc1OCC1CC1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ PPARG P37231 4/20 0.44
▸ CXCR3 P49682 2/20 0.43
▸ P2RX7 Q99572 2/20 0.41
▸ ALDH1A1 P00352 1/20 0.40
▸ S1PR3 Q99500 4/20 0.40
▸ WDR5 P61964 2/20 0.40
▸ MMP13 P45452 2/20 0.40
▸ MAPK1 P28482 1/20 0.39
▸ RPS6KA1 Q15418 1/20 0.39
▸ BCHE P06276 1/20 0.39
▸ ACHE P22303 1/20 0.39
▸ GSK3B P49841 1/20 0.39
▸ GRM4 Q14833 1/20 0.39

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
SCHEMBL16135599 0.92 MT-CO2 (0.41) PPARGCXCR3P2RX7WDR5MAPK1
SCHEMBL16135540 0.89 PDE4A (0.46) ALDH1A1WDR5MMP13MAPK1
SCHEMBL16135557 0.89 PDE4A (0.48) ALDH1A1WDR5MAPK1GSK3B
SCHEMBL21014157 0.89 WDR5 (0.38) PPARGCXCR3P2RX7WDR5MMP13
SCHEMBL16135708 0.88 P2RX7 (0.48) P2RX7WDR5
SCHEMBL16135630 0.88 MAPK8 (0.44) CXCR3P2RX7WDR5
SCHEMBL16135583 0.87 PDE4A (0.41) ALDH1A1WDR5GSK3BGRM4
SCHEMBL16135705 0.87 PDE4A (0.42) S1PR3WDR5
SCHEMBL16135584 0.86 WDR5 (0.46) ALDH1A1WDR5MAPK1GSK3B
SCHEMBL16135592 0.86 WDR5 (0.46) ALDH1A1WDR5MAPK1GSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2970124-B1 MITOCHONDRIAL ALDEHYDE DEHYDROGENASE-2 MODULATORS AND METHODS OF USE THEREOF UNIV LELAND STANFORD JUNIOR (US) 2019-05-22 — — EP disclosed
US-10227304-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2019-03-12 — — US disclosed
US-20170320828-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2017-11-09 — — US disclosed
US-20170320828-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2017-11-09 — — US disclosed
US-9670162-B2 Mitochondrial aldehyde dehyrogenase-2 modulators and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIO (US) 2017-06-06 — — US disclosed
US-9670162-B2 Mitochondrial aldehyde dehyrogenase-2 modulators and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIO (US) 2017-06-06 — — US disclosed
US-20160107996-A1 Mitochondrial Aldehyde Dehyrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2016-04-21 — — US disclosed
US-20160107996-A1 Mitochondrial Aldehyde Dehyrogenase-2 Modulators and Methods of Use Thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2016-04-21 — — US disclosed
WO-2014160185-A2 MITOCHONDRIAL ALDEHYDE DEHYDROGENASE-2 MODULATORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2014-10-02 — — 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 (3 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-20160107996-A1 Mitochondrial Aldehyde Dehyrogenase-2 Modulators and Methods of Use Thereof ALDH2, ALDH5A1, SHMT2 PPARG 519/4885CXCR3 4825/4885P2RX7 4468/4885
US-20170320828-A1 Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof ALDH2, ALDH5A1, DLD PPARG 493/4885CXCR3 4814/4885P2RX7 4062/4885
US-10227304-B2 Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof ALDH2, ALDH5A1, DLD PPARG 493/4885CXCR3 4814/4885P2RX7 4062/4885

“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.

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