SCHEMBL4684085

SCHEMBL4684085

Brc1cc(-c2c(-c3ccccc3)noc2CN2CCOCC2)ccn1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK10 P53779 1/20 0.46
ADORA2A P29274 2/20 0.42
DCTPP1 Q9H773 1/20 0.41
PTGS1 P23219 1/20 0.40
PTGS2 P35354 1/20 0.40
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
ALDH1A1 P00352 2/20 0.39
KDM4E B2RXH2 2/20 0.39
RAB9A P51151 1/20 0.39
SLC2A1 P11166 1/20 0.39
CYP2A13 Q16696 1/20 0.38
CDK1 P06493 1/20 0.38
KDR P35968 1/20 0.38
ADORA1 P30542 1/20 0.37
MAPT P10636 1/20 0.37
KCNA3 P22001 1/20 0.37

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
SCHEMBL4680533 0.80 PTGS2 (0.49) MAPK10PTGS1PTGS2MAPT
SCHEMBL4680219 0.72 PTGS2 (0.64) PTGS1PTGS2CYP3A4ADORA1MAPT
SCHEMBL14143221 0.70 TUBB4A (0.39) MAPK10CYP2D6CYP2C19SMN1; SMN2ALDH1A1
SCHEMBL5255187 0.69 HTT (0.51) SMN1; SMN2ALDH1A1KDM4ERAB9ACYP2A13
SCHEMBL4680544 0.69 PTGS2 (0.48) MAPK10PTGS1PTGS2
Tetrahydrofuran SCHEMBL27539541 0.67 IDO1 (0.38) MAPK10KDM4ESYK
SCHEMBL27827796 0.66 CYP2C9 (0.54) ADORA2ACYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4680304 0.65 MAPK14 (0.45) MAPK10PTGS1PTGS2
SCHEMBL14591610 0.63 PTPN1 (0.36) MAPK10SMN1; SMN2ALDH1A1RAB9AMAPT
SCHEMBL4993 0.63 NOTUM (0.48) SMN1; SMN2ALDH1A1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1218369-B1 INHIBITORS OF c-JUN N-TERMINAL KINASES (JNK) AND OTHER PROTEIN KINASES VERTEX PHARMA (US) 2008-07-23 EP disclosed
US-7169798-B2 Inhibitors of c-Jun N terminal kinases (JNK) and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-01-30 US disclosed
EP-1218369-A4 INHIBITORS OF c-JUN N-TERMINAL KINASES (JNK) AND OTHER PROTEIN KINASES VERTEX PHARMA (US) 2005-06-22 EP disclosed
US-20050026967-A1 Inhibitors of c-jun N terminal kinases (JNK) and other protein kinases GREEN JEREMY (US) 2005-02-03 US disclosed
US-6693108-B2 PYRIMIDINYL-GUANIDINE DERIVATIVES VERTEX PHARMACEUTICALS INCORPORATED 2004-02-17 US disclosed
US-20030149051-A1 Inhibitors of c-Jun N terminal kinases (JNK) and other protein kinases VERTX PHARMACEUTICALS INCORPORATED 2003-08-07 US disclosed
EP-1218369-A1 INHIBITORS OF c-JUN N-TERMINAL KINASES (JNK) AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-07-03 EP disclosed
WO-2001012621-A1 INHIBITORS OF c-JUN N-TERMINAL KINASES (JNK) AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2001-02-22 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 (2 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-20030149051-A1 Inhibitors of c-Jun N terminal kinases (JNK) and other protein kinases MAPK1, PACSIN2, MAP3K1 MAPK10 140/4885ADORA2A 3637/4885DCTPP1 3940/4885
US-20050026967-A1 Inhibitors of c-jun N terminal kinases (JNK) and other protein kinases MAP3K2, CSNK1G2, MAP3K5 MAPK10 139/4885ADORA2A 3356/4885DCTPP1 4408/4885

“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.