SCHEMBL5555642

SCHEMBL5555642

CCCCC(=O)N1CCC(Nc2nc(Nc3cccc(OCF)c3)nc(NC3CCCCCC3)n2)CC1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GALR2 O43603 3/20 0.42
GALR1 P47211 3/20 0.42
EGFR P00533 3/20 0.42
ITK Q08881 2/20 0.42
IDH2 P48735 1/20 0.42
BTK Q06187 2/20 0.41
BLK P51451 1/20 0.41
CDK1 P06493 1/20 0.41
CDK4 P11802 1/20 0.41
CCND1 P24385 1/20 0.41
CDK2 P24941 1/20 0.41
LMNA P02545 2/20 0.40
KDM4E B2RXH2 1/20 0.40
ALOX12 P18054 1/20 0.40
HTT P42858 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
ALDH1A1 P00352 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
SCHEMBL4838554 0.81 GALR1 (0.44) GALR2GALR1EGFRCDK1CDK4
SCHEMBL4832343 0.75 CDK1 (0.48) GALR2GALR1EGFRCDK1CDK4
SCHEMBL5549907 0.75 VNN1 (0.42) GALR2GALR1IDH2CDK1CTSL
SCHEMBL5555643 0.74 CCR8 (0.39) CDK1CDK4CCND1CDK2LMNA
Citric Acid SCHEMBL6017167 0.71 IDH2 (0.44) GALR2GALR1EGFRITKIDH2
SCHEMBL14268395 0.71 EPHX2 (0.50) GALR2GALR1EGFRHTTEPHX2
SCHEMBL6016932 0.71 GALR2 (0.44) GALR2GALR1EGFRITK
SCHEMBL4829452 0.69 GALR1 (0.43) GALR2GALR1EGFRHTTCTSL
SCHEMBL4839084 0.69 EGFR (0.48) GALR2GALR1EGFRHTT
SCHEMBL4836957 0.68 EGFR (0.42) GALR2GALR1EGFRHTTCTSL

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
US-7268134-B2 Medical devices employing triazine compounds and compositions thereof REDDY US THERAPEUTICS, INC. (US) 2007-09-11 US claimed
US-7112587-B2 Methods and compositions of novel triazine compounds REDDY US THERAPEUTICS, INC. (US) 2006-09-26 US claimed
EP-1560817-A1 METHODS AND COMPOSITIONS OF NOVEL TRIAZINE COMPOUNDS Reddy US Therapeutics, Inc. (US) 2005-08-10 EP claimed
US-20050113341-A1 Medical devices employing triazine compounds and compositions thereof DR. REDDY'S LABORATORIES LTD. (IN) 2005-05-26 US claimed
WO-2004026844-A9 METHODS AND COMPOSITIONS OF NOVEL TRIAZINE COMPOUNDS REDDY US THERAPEUTICS INC (US) 2004-11-11 WO claimed
US-20040209881-A1 e.g., N-Cycloheptyl-N'(1-ethyl-pyrrolidin-2-ylmethyl)-6-(3-fluoro-4-methoxy-phenoxy)-[1,3,5]triazine-2,4-diamine; treating unwanted cellular proliferation, an inflammation mediated disease, or a hyperproliferative disease, or modulating a glycosidase enzyme DR. REDDY'S LABORATORIES LTD. (IN) 2004-10-21 US claimed
WO-2004026844-A1 METHODS AND COMPOSITIONS OF NOVEL TRIAZINE COMPOUNDS REDDY US THERAPEUTICS, INC. (US) 2004-04-01 WO claimed

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-20050113341-A1 Medical devices employing triazine compounds and compositions thereof PTGIS, AREG, TGFB1 GALR2 712/4885GALR1 1159/4885EGFR 94/4885
US-20040209881-A1 e.g., N-Cycloheptyl-N'(1-ethyl-pyrrolidin-2-ylmethyl)-6-(3-fluoro-4-methoxy-phenoxy)-[1,3,5]triazine-2,4-diamine; treating unwanted cellular proliferation, an inflammation mediated disease, or a hyperproliferative disease, or modulating a glycosidase enzyme ENGASE, LIPG, GPI GALR2 981/4885GALR1 1435/4885EGFR 322/4885

“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.