SCHEMBL5412702

SCHEMBL5412702

Nc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)n1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 3/20 0.54
MAPK10 P53779 1/20 0.54
ADORA2A P29274 1/20 0.47
ADORA1 P30542 1/20 0.47
HRH3 Q9Y5N1 4/20 0.44
LRRK2 Q5S007 1/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
ATR Q13535 1/20 0.42
DYRK3 O43781 1/20 0.41
CCNT1 O60563 1/20 0.41
CDK9 P50750 1/20 0.41
DYRK1A Q13627 1/20 0.41
DYRK2 Q92630 1/20 0.41
DYRK1B Q9Y463 1/20 0.41
HPGD P15428 1/20 0.40
DHFR P00374 1/20 0.40
L3MBTL1 Q9Y468 3/20 0.39
L3MBTL3 Q96JM7 2/20 0.39
KDM4E B2RXH2 1/20 0.38

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
SCHEMBL5407464 0.91 L3MBTL3 (0.47) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL4761520 0.91 MAPK1 (0.64) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL5405500 0.90 ADORA1 (0.47) MAPK1MAPK10ADORA1HRH3LRRK2
SCHEMBL5412984 0.90 MAPK1 (0.54) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL5396939 0.87 LRRK2 (0.44) MAPK1MAPK10LRRK2MEN1KMT2A
SCHEMBL5392529 0.85 MAPK1 (0.66) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL5395616 0.84 MAPK1 (0.52) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL5407179 0.84 ADORA1 (0.47) ADORA2AADORA1HPGDKDM4EALDH1A1
SCHEMBL7089512 0.84 MAPK1 (0.60) MAPK1MAPK10ADORA2AADORA1LRRK2
SCHEMBL5403795 0.83 MAPK1 (0.55) MAPK1MAPK10ADORA2AADORA1HRH3

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 7 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
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-05-15 US 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 MAPK1 1/4885MAPK10 36/4885ADORA2A 4397/4885
US-20040229875-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 MAPK1 1/4885MAPK10 53/4885ADORA2A 4174/4885
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 MAPK1 1/4885MAPK10 53/4885ADORA2A 4174/4885

“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.