SCHEMBL3707890

SCHEMBL3707890

CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ELANE P08246 20/20 1.00
▸ CYP2C9 P11712 6/20 1.00
▸ CYP3A4 P08684 3/20 0.58
▸ ADRB1 P08588 1/20 0.57
▸ HTR1A P08908 1/20 0.57
▸ HRH3 Q9Y5N1 1/20 0.57

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
SCHEMBL2894380 1.00 ELANE (1.00) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL14899925 0.93 ELANE (0.89) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL13872092 0.93 ELANE (0.87) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL13872095 0.93 ELANE (0.87) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL2894512 0.92 ELANE (0.86) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL1764353 0.92 ELANE (1.00) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL3482731 0.92 ELANE (1.00) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL392232 0.92 ELANE (1.00) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL13872877 0.92 ELANE (0.86) ELANECYP2C9CYP3A4ADRB1HTR1A
SCHEMBL2896569 0.91 ELANE (0.83) ELANECYP2C9CYP3A4ADRB1HTR1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8101615-B2 Chronic obstructive pulmonary diseases, acute coronary syndrome, acute myocardial infarction, heart failure BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-01-24 — — US disclosed
US-8101615-B2 Chronic obstructive pulmonary diseases, acute coronary syndrome, acute myocardial infarction, heart failure BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-01-24 — — US disclosed
US-20100010024-A1 USE OF1,4-DIARYL-DIHYDROPYRIMIDINE-2-ON DERIVATIVES FOR TREATING PULMONARY ARTERIAL HYPERTENSION BAYER HEALTHCARE AG (DE) 2010-01-14 — — US disclosed
US-20100010024-A1 USE OF1,4-DIARYL-DIHYDROPYRIMIDINE-2-ON DERIVATIVES FOR TREATING PULMONARY ARTERIAL HYPERTENSION BAYER HEALTHCARE AG (DE) 2010-01-14 — — US disclosed
US-20100003709-A1 Crystal Structure of Enzyme and Uses Thereof BAYER HEALTHCARE AG (DE) 2010-01-07 — — US disclosed
US-20100003709-A1 Crystal Structure of Enzyme and Uses Thereof BAYER HEALTHCARE AG (DE) 2010-01-07 — — US disclosed
US-20080064704-A1 1,4-Diaryl-Dihydropyrimidin-2-Ones and Their Use as Human Neutrophil Elastase Inhibitors BAYER HEALTHCARE AG (DE) 2008-03-13 — — US disclosed
US-20080064704-A1 1,4-Diaryl-Dihydropyrimidin-2-Ones and Their Use as Human Neutrophil Elastase Inhibitors BAYER HEALTHCARE AG (DE) 2008-03-13 — — US disclosed
WO-2008003412-A1 THE USE OF 1,4-DIARYL-DIHYDROPYRIMIDINE-2-ON DERIVATIVES FOR TREATING PULMONARY ARTERIAL HYPERTENSION BAYER HEALTHCARE AG (DE) 2008-01-10 — — WO disclosed
EP-1828233-A2 CRYSTAL STRUCTURE OF ENZYME AND USES THEREOF Bayer HealthCare AG (DE) 2007-09-05 — — EP disclosed
WO-2006063792-A2 CRYSTAL STRUCTURE OF ENZYME AND USES THEREOF BAYER HEALTHCARE AG (DE) 2006-06-22 — — WO disclosed
WO-2005082864-A1 1,4-DIARYL-DIHYDROPYRIMIDIN-2-ONES AND THEIR USE AS HUMAN NEUTROPHIL ELASTASE INHIBITORS BAYER HEALTHCARE AG (DE) 2005-09-09 — — 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 (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-20080064704-A1 1,4-Diaryl-Dihydropyrimidin-2-Ones and Their Use as Human Neutrophil Elastase Inhibitors SERPINB1, ELANE, MPO ELANE 2/4885CYP2C9 2092/4885CYP3A4 1734/4885
US-20100003709-A1 Crystal Structure of Enzyme and Uses Thereof SERPINB1, ELANE, MMP8 ELANE 2/4885CYP2C9 1214/4885CYP3A4 830/4885
US-20100010024-A1 USE OF1,4-DIARYL-DIHYDROPYRIMIDINE-2-ON DERIVATIVES FOR TREATING PULMONARY ARTERIAL HYPERTENSION PTGS1, DPYD, PTGIS ELANE 2990/4885CYP2C9 1968/4885CYP3A4 2082/4885

“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.

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