SCHEMBL2811182

SCHEMBL2811182

CC(C)Nc1cc(C(F)(F)F)cc2nc(NC(=O)c3ccc[n+]([O-])c3)nn12

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ MAP3K5 Q99683 1/20 0.51
▸ ALDH1A1 P00352 1/20 0.43
▸ ABL1 P00519 1/20 0.38
▸ RIN1 Q13671 1/20 0.38
▸ JAK2 O60674 3/20 0.36
▸ LMNA P02545 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2D6 P10635 1/20 0.35
▸ JAK1 P23458 1/20 0.35
▸ TRPA1 O75762 2/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.34
▸ ADORA3 P0DMS8 1/20 0.34
▸ ADORA2A P29274 1/20 0.34
▸ ADORA1 P30542 1/20 0.34
▸ ADCY8 P40145 1/20 0.33
▸ ADCY1 Q08828 1/20 0.33
▸ TRPV4 Q9HBA0 1/20 0.33

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
SCHEMBL2774279 0.79 MAP3K5 (0.55) MAP3K5ABL1JAK2JAK1ADORA3
SCHEMBL2790152 0.78 MAP3K5 (0.52) MAP3K5ALDH1A1JAK2GAAADORA3
SCHEMBL2787990 0.74 MAP3K5 (0.68) MAP3K5ALDH1A1LMNAGAATRPA1
SCHEMBL2789454 0.74 MAP3K5 (0.47) MAP3K5JAK2TRPA1ADORA3ADORA2A
SCHEMBL2811042 0.73 MAP3K5 (0.69) MAP3K5ALDH1A1LMNAGAATRPA1
SCHEMBL2772467 0.72 MAP3K5 (0.76) MAP3K5ALDH1A1LMNATRPA1ADORA3
SCHEMBL2787650 0.72 MAP3K5 (0.47) MAP3K5ABL1RIN1JAK2CYP1A2
SCHEMBL12317253 0.71 MAP3K5 (0.53) MAP3K5JAK2CYP1A2CYP3A4
SCHEMBL3020705 0.71 HIF1A (0.58) MAP3K5ALDH1A1GAA
Hydrochloric Acid SCHEMBL2808885 0.71 MAP3K5 (0.52) MAP3K5JAK2CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238565-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MERCK SERONO SA (CH) 2012-09-20 — — US claimed
US-8263595-B2 Triazolopyridine compounds and their use as ask inhibitors MERCK SERONO SA (CH) 2012-09-11 — — US claimed
US-20100197681-A1 Triazolopyridine Compounds and Their Use as Ask Inhibitors MERCK SERONO SA (CH) 2010-08-05 — — US claimed
EP-2181112-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS Merck Serono S.A. (CH) 2010-05-05 — — EP claimed
WO-2009027283-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MERCK SERONO S.A. (CH) 2009-03-05 — — WO claimed
US-20120238565-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MERCK SERONO SA (CH) 2012-09-20 — — US disclosed
US-20120238565-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MERCK SERONO SA (CH) 2012-09-20 — — US disclosed
US-8263595-B2 Triazolopyridine compounds and their use as ask inhibitors MERCK SERONO SA (CH) 2012-09-11 — — US disclosed
US-8263595-B2 Triazolopyridine compounds and their use as ask inhibitors MERCK SERONO SA (CH) 2012-09-11 — — US disclosed
US-20100197681-A1 Triazolopyridine Compounds and Their Use as Ask Inhibitors MERCK SERONO SA (CH) 2010-08-05 — — US disclosed
US-20100197681-A1 Triazolopyridine Compounds and Their Use as Ask Inhibitors MERCK SERONO SA (CH) 2010-08-05 — — US disclosed
EP-2181112-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS Merck Serono S.A. (CH) 2010-05-05 — — EP disclosed
WO-2009027283-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MERCK SERONO S.A. (CH) 2009-03-05 — — 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-20100197681-A1 Triazolopyridine Compounds and Their Use as Ask Inhibitors MAP3K5, MAPKAPK5, MAP3K9 MAP3K5 1/4885ALDH1A1 2574/4885ABL1 387/4885
US-20120238565-A1 TRIAZOLOPYRIDINE COMPOUNDS AND THEIR USE AS ASK INHIBITORS MAP3K5, MAPKAPK5, MAP3K9 MAP3K5 1/4885ALDH1A1 2574/4885ABL1 387/4885

“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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