Sugi Predict

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SCHEMBL5405500

SCHEMBL5405500

Cc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 1/20 0.47
▸ CYP2D6 P10635 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ NPSR1 Q6W5P4 1/20 0.42
▸ ACACB O00763 2/20 0.42
▸ ACACA Q13085 2/20 0.42
▸ ATR Q13535 1/20 0.42
▸ MAPK1 P28482 1/20 0.42
▸ MAPK10 P53779 1/20 0.42
▸ AXL P30530 2/20 0.41
▸ MERTK Q12866 2/20 0.41
▸ SMYD2 Q9NRG4 1/20 0.40
▸ L3MBTL3 Q96JM7 2/20 0.39
▸ L3MBTL1 Q9Y468 2/20 0.39
▸ LRRK2 Q5S007 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ HRH3 Q9Y5N1 1/20 0.39
▸ MBTD1 Q05BQ5 1/20 0.38
▸ PIK3CA P42336 1/20 0.38
▸ MTOR P42345 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) ADORA1ACACBACACAATRMAPK1
SCHEMBL5412702 0.90 MAPK1 (0.54) ADORA1ATRMAPK1MAPK10L3MBTL3
SCHEMBL5403894 0.90 ADORA1 (0.52) ADORA1ACACBACACAMAPK1MAPK10
SCHEMBL5407179 0.85 ADORA1 (0.47) ADORA1ACACBACACAPIK3CAMTOR
SCHEMBL5397011 0.85 ADORA1 (0.53) ADORA1ACACBACACAMAPK1MAPK10
SCHEMBL5401294 0.85 ADORA1 (0.52) ADORA1ATRMAPK1MAPK10LRRK2
SCHEMBL5412664 0.84 ADORA1 (0.48) ADORA1MAPK1MAPK10LRRK2PIK3CA
SCHEMBL5406975 0.84 ADORA1 (0.49) ADORA1ATRMAPK1MAPK10PIK3CA
SCHEMBL5396939 0.84 LRRK2 (0.44) ATRMAPK1MAPK10SMYD2L3MBTL3
SCHEMBL5412680 0.82 ADORA1 (0.54) ADORA1

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 ADORA1 4421/4885CYP2D6 2405/4885CYP2C19 3606/4885
US-20040229875-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 ADORA1 4106/4885CYP2D6 2765/4885CYP2C19 4170/4885
US-20030092714-A1 Heterocyclic inhibitors of ERK2 and uses thereof MAPK1, MAPK3, MAP2K2 ADORA1 4106/4885CYP2D6 2765/4885CYP2C19 4170/4885

“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.