SCHEMBL5402140

SCHEMBL5402140

CN1CCCN(C(=O)c2cc(-c3nc(N)ncc3-c3ccccc3)c[nH]2)CC1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 5/20 0.46
ADORA1 P30542 6/20 0.45
ADORA2A P29274 5/20 0.45
CCNA2 P20248 1/20 0.42
CDK2 P24941 1/20 0.42
MAPK1 P28482 1/20 0.42
MAPK10 P53779 1/20 0.42
HPGDS O60760 1/20 0.42
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
ATR Q13535 1/20 0.41
KDM4E B2RXH2 1/20 0.40
GFER P55789 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL5407380 0.91 MAPK1 (0.48) ADORA1ADORA2AMAPK1MAPK10GFER
SCHEMBL5406975 0.91 ADORA1 (0.49) HRH4ADORA1ADORA2ACCNA2CDK2
SCHEMBL5403795 0.90 MAPK1 (0.55) HRH4ADORA1ADORA2ACCNA2CDK2
SCHEMBL5400730 0.86 ADORA1 (0.49) HRH4ADORA1ADORA2AKMT2A
SCHEMBL5392519 0.86 TACR3 (0.48) ADORA1ADORA2AMAPTGFERKMT2A
SCHEMBL5401500 0.85 HRH4 (0.46) HRH4ADORA2ACCNA2CDK2MAPK1
SCHEMBL5401255 0.85 MAPK1 (0.51) ADORA1ADORA2AMAPK1ATRGFER
SCHEMBL5396033 0.85 ADORA1 (0.46) ADORA1ADORA2AMAPK1MAPK10MAPT
SCHEMBL5415801 0.83 ALDH1A1 (0.53) MAPK1ALDH1A1KDM4EKMT2A
SCHEMBL5395571 0.83 ALOX5AP (0.43) ADORA1ADORA2AMAPK1MAPK10ATR

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 HRH4 1382/4885ADORA1 4421/4885ADORA2A 4397/4885
US-20040229875-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 HRH4 1807/4885ADORA1 4106/4885ADORA2A 4174/4885
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 HRH4 1807/4885ADORA1 4106/4885ADORA2A 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.