SCHEMBL5403795

SCHEMBL5403795

CN1CCCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3)c[nH]2)CC1

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 3/20 0.55
MAPK10 P53779 1/20 0.55
ADORA2A P29274 2/20 0.48
ADORA1 P30542 1/20 0.48
HRH4 Q9H3N8 7/20 0.45
NPC1 O15118 1/20 0.43
ALDH1A1 P00352 1/20 0.43
RAB9A P51151 1/20 0.43
DHFR P00374 1/20 0.41
PIM1 P11309 1/20 0.40
PIM2 Q9P1W9 1/20 0.40
BTK Q06187 1/20 0.40
CCNA2 P20248 1/20 0.40
CDK2 P24941 1/20 0.40
HPGD P15428 1/20 0.40
FYN P06241 1/20 0.39
HRH1 P35367 1/20 0.39
HRH3 Q9Y5N1 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
SCHEMBL4761520 0.92 MAPK1 (0.64) MAPK1MAPK10ADORA2AADORA1NPC1
SCHEMBL5406975 0.91 ADORA1 (0.49) MAPK1MAPK10ADORA2AADORA1HRH4
SCHEMBL5402140 0.90 HRH4 (0.46) MAPK1MAPK10ADORA2AADORA1HRH4
SCHEMBL5401500 0.87 HRH4 (0.46) MAPK1MAPK10ADORA2AHRH4CCNA2
SCHEMBL5395910 0.86 MAPK1 (0.53) MAPK1MAPK10ADORA2AADORA1DHFR
SCHEMBL5412984 0.86 MAPK1 (0.54) MAPK1MAPK10ADORA2AADORA1DHFR
SCHEMBL5392529 0.86 MAPK1 (0.66) MAPK1MAPK10ADORA2AADORA1NPC1
SCHEMBL5405436 0.85 ADORA1 (0.54) MAPK1MAPK10ADORA2AADORA1ALDH1A1
SCHEMBL7089512 0.85 MAPK1 (0.60) MAPK1MAPK10ADORA2AADORA1NPC1
SCHEMBL5400730 0.84 ADORA1 (0.49) ADORA2AADORA1HRH4

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 11 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
EP-1363906-A2 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2003-11-26 EP disclosed
WO-2002064586-A2 HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-08-22 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-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.