SCHEMBL5405436

SCHEMBL5405436

Nc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCN(c4ccccc4)CC3)c2)n1

nearest known ligand 0.54

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 5/20 0.54
ADORA2A P29274 2/20 0.54
MAPK1 P28482 3/20 0.51
MAPK10 P53779 1/20 0.51
MAPT P10636 2/20 0.48
DHFR P00374 3/20 0.46
TACR3 P29371 1/20 0.43
TP53 P04637 1/20 0.43
ALDH1A1 P00352 1/20 0.42
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.41

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
SCHEMBL5392519 0.92 TACR3 (0.48) ADORA1ADORA2AMAPTDHFRTACR3
SCHEMBL5412680 0.90 ADORA1 (0.54) ADORA1ADORA2AMAPTDHFRTACR3
SCHEMBL4761520 0.89 MAPK1 (0.64) ADORA1ADORA2AMAPK1MAPK10DHFR
SCHEMBL5402200 0.89 KMT2A (0.53) ADORA1ADORA2AMAPK1MAPK10ALDH1A1
SCHEMBL5392529 0.89 MAPK1 (0.66) ADORA1ADORA2AMAPK1MAPK10DHFR
SCHEMBL5407293 0.88 MEN1 (0.49) ADORA1ADORA2AMAPK1MAPK10MAPT
SCHEMBL7089512 0.87 MAPK1 (0.60) ADORA1ADORA2AMAPK1MAPK10DHFR
SCHEMBL5412984 0.87 MAPK1 (0.54) ADORA1ADORA2AMAPK1MAPK10DHFR
SCHEMBL5396219 0.86 KMT2A (0.41) MAPK1MAPK10MAPTDHFRTACR3
SCHEMBL5403795 0.85 MAPK1 (0.55) ADORA1ADORA2AMAPK1MAPK10DHFR

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-1363906-B1 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMA (US) 2015-07-15 EP claimed
US-6743791-B2 ANTICANCER AGENTS; ANTIINFLAMMATORY AGENTS VERTEX PHARMACEUTICALS INCORPORATED 2004-06-01 US claimed
EP-1363906-A2 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2003-11-26 EP claimed
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-05-15 US claimed
WO-2002064586-A2 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-08-22 WO claimed
EP-1363906-B1 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMA (US) 2015-07-15 EP disclosed
US-20070265263-A1 Heterocyclic inhibitors of ERK2 and uses thereof CAO JINGRONG 2007-11-15 US disclosed
US-7253187-B2 Heterocyclic inhibitors of ERK2 and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-08-07 US disclosed
US-20040229875-A1 Heterocyclic inhibitors of ERK2 and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-11-18 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 (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-20070265263-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAPKAPK2 ADORA1 4421/4885ADORA2A 4397/4885MAPK1 1/4885
US-20040229875-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 ADORA1 4106/4885ADORA2A 4174/4885MAPK1 1/4885
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 ADORA1 4106/4885ADORA2A 4174/4885MAPK1 1/4885

“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.