SCHEMBL4453817

SCHEMBL4453817

CCCCOc1c(F)cc(Br)cc1C#N

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNB2 O95067 1/20 0.40
CCNE2 O96020 1/20 0.40
CDK1 P06493 1/20 0.40
CDK4 P11802 1/20 0.40
CCNB1 P14635 1/20 0.40
CCND1 P24385 1/20 0.40
CCNE1 P24864 1/20 0.40
CDK2 P24941 1/20 0.40
CCND2 P30279 1/20 0.40
CCND3 P30281 1/20 0.40
CCNB3 Q8WWL7 1/20 0.40
THRA P10827 3/20 0.36
THRB P10828 3/20 0.36
ALDH1A1 P00352 2/20 0.35
MAPT P10636 2/20 0.35
HPGD P15428 1/20 0.35
GRIN2D O15399 1/20 0.34
GRIN3B O60391 1/20 0.34
GRIN1 Q05586 1/20 0.34
GRIN2A Q12879 1/20 0.34

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
SCHEMBL29844256 0.84 CCNB2 (0.38) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL13062423 0.84 CCNB2 (0.46) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL12127709 0.78 ALDH1A1 (0.36) THRATHRBALDH1A1HPGDGRIN2D
SCHEMBL6683559 0.77 THRA (0.48) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL14261934 0.77 THRA (0.48) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL504735 0.77 GPR35 (0.37) ALDH1A1MAPTHPGDARSRC
SCHEMBL31267048 0.77 GPR35 (0.37) ALDH1A1MAPTHPGDARSRC
SCHEMBL23588303 0.76 HRH3 (0.40) THRATHRBALDH1A1HPGDGRIN2D
SCHEMBL29844444 0.75 TSHR (0.39) CCNB2CCNE2CDK1CDK4CCNB1
SCHEMBL26291206 0.73 CYP11B1 (0.39) MAPTSRCSMN1; SMN2NPSR1CYP11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8426453-B2 Treatment of a stomach or small intestine ulcer with 2-(3-cyano-4-isobutyloxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid ASTELLAS PHARMA INC. (JP) 2013-04-23 US disclosed
EP-1992361-B1 Remedy or preventive for digestive ulcer ASTELLAS PHARMA INC (JP) 2012-05-02 EP disclosed
US-8067446-B2 Methods for treating an ulcer of the small intestine and stomach ASTELLAS PHARMA INC. (JP) 2011-11-29 US disclosed
US-20110281919-A1 AGENT FOR TREATING OR PREVENTING DIGESTIVE ULCER ASTELLAS PHARMA INC. (JP) 2011-11-17 US disclosed
US-7820700-B2 2-phenylpyridine derivative ASTELLAS PHARMA INC. (JP) 2010-10-26 US disclosed
US-7612108-B2 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy ASTELLAS PHARMA INC. (JP) 2009-11-03 US disclosed
EP-1783116-B1 2-PHENYLPYRIDINE DERIVATIVE ASTELLAS PHARMA INC (JP) 2009-08-26 EP disclosed
US-20090036428-A1 AGENT FOR TREATING OR PREVENTING DIGESTIVE ULCER ASTELLAS PHARMA INC. (JP) 2009-02-05 US disclosed
EP-1992361-A1 REMEDY OR PREVENTIVE FOR DIGESTIVE ULCER Astellas Pharma Inc. (JP) 2008-11-19 EP disclosed
US-20080027048-A1 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy ASTELLAS PHARMA INC. (JP) 2008-01-31 US disclosed
US-20070275950-A1 2-Phenylpyridine Derivative ASTELLAS PHARMA INC. (JP) 2007-11-29 US disclosed
EP-1783116-A1 2-PHENYLPYRIDINE DERIVATIVE Astellas Pharma Inc. (JP) 2007-05-09 EP disclosed
EP-1783124-A1 2-PHENYLTHIOPHENE DERIVATIVE Astellas Pharma Inc. (JP) 2007-05-09 EP 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 (4 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-20070275950-A1 2-Phenylpyridine Derivative NLRP3, XDH, UACA CCNB2 3916/4885CCNE2 4361/4885CDK1 2627/4885
US-20090036428-A1 AGENT FOR TREATING OR PREVENTING DIGESTIVE ULCER XDH, PEPD, HPN CCNB2 4764/4885CCNE2 4296/4885CDK1 3979/4885
US-20080027048-A1 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy XDH, UACA, NUDT1 CCNB2 4484/4885CCNE2 3515/4885CDK1 3436/4885
US-20110281919-A1 AGENT FOR TREATING OR PREVENTING DIGESTIVE ULCER XDH, PEPD, HPN CCNB2 4764/4885CCNE2 4296/4885CDK1 3979/4885

“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.