SCHEMBL4533554

SCHEMBL4533554

Nc1nccc(-c2ccc3c(c2)CCN3)n1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 3/20 0.52
AURKA O14965 2/20 0.52
CHUK O15111 1/20 0.52
PDPK1 O15530 1/20 0.52
RPS6KB1 P23443 1/20 0.52
KDR P35968 1/20 0.52
TGFBR1 P36897 1/20 0.52
SYK P43405 1/20 0.52
JAK3 P52333 1/20 0.52
ROCK1 Q13464 1/20 0.52
AURKB Q96GD4 1/20 0.52
MAP3K5 Q99683 1/20 0.52
KMO O15229 1/20 0.51
HSP90AA1 P07900 2/20 0.46
PRKACA P17612 1/20 0.46
ADORA2A P29274 1/20 0.46
CDC7 O00311 6/20 0.45
CCNA2 P20248 1/20 0.45
CDK9 P50750 1/20 0.45
PLK1 P53350 1/20 0.45

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
SCHEMBL31642276 0.78 MAPK1 (0.38) CDK2AURKACHUKPDPK1RPS6KB1
SCHEMBL29420622 0.76 KMO (0.54) CDK2AURKACHUKPDPK1RPS6KB1
SCHEMBL28403784 0.75 DRD2 (0.63) DRD2DRD4NPC1KDM4EALDH1A1
SCHEMBL29756191 0.75 DRD2 (0.63) DRD2DRD4NPC1KDM4EALDH1A1
SCHEMBL2776702 0.73 HRH3 (0.41) CDK2KDRCDC7CCNA2CDK9
SCHEMBL19099327 0.72 MAPK1 (0.74)
SCHEMBL29420571 0.71 MAPK1 (0.56) CDK2AURKACHUKPDPK1RPS6KB1
SCHEMBL28709655 0.71 MAPK1 (0.56) CDK2AURKACHUKPDPK1RPS6KB1
SCHEMBL19804907 0.71 NPC1 (0.51) JAK3DRD2DRD4NPC1RAB9A
SCHEMBL9090100 0.71 NISCH (0.46) JAK3DRD2DRD4KDM4EALDH1A1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8211919-B2 Amide derivatives as rock inhibitors ASTELLAS PHARMA INC. (JP) 2012-07-03 US disclosed
US-20090105231-A1 AMIDE DERIVATIVES AS ROCK INHIBITORS ASTELLAS PHARMA INC. (JP) 2009-04-23 US disclosed
CN-101253152-A Amide derivatives as ROCK inhibitors ASTELLAS PHARMA INC (JP) 2008-08-27 CN disclosed
EP-1922306-A2 AMIDE DERIVATIVES AS ROCK INHIBITORS Astellas Pharma Inc. (JP) 2008-05-21 EP disclosed
WO-2007026920-A2 AMIDE DERIVATIVES AS ROCK INHIBITORS ASTELLAS PHARMA INC. (JP) 2007-03-08 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 (1 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-20090105231-A1 AMIDE DERIVATIVES AS ROCK INHIBITORS ROCK1, ROCK2, RHOA CDK2 894/4885AURKA 286/4885CHUK 246/4885

“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.