SCHEMBL21244571

SCHEMBL21244571

CCCCC(CC)COC(=O)CCS(=O)(=O)c1nc([N+](=O)[O-])ccc1OCc1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.40
▸ TDP1 Q9NUW8 2/20 0.40
▸ TSHR P16473 1/20 0.40
▸ ATM Q13315 1/20 0.40
▸ ALDH1A1 P00352 4/20 0.39
▸ CA2 P00918 1/20 0.39
▸ MAPK1 P28482 3/20 0.39
▸ LMNA P02545 3/20 0.39
▸ PTGES O14684 1/20 0.37
▸ ALOX5 P09917 1/20 0.37
▸ TXNRD1 Q16881 5/20 0.36
▸ RECQL P46063 1/20 0.36
▸ PRSS1 P07477 1/20 0.36
▸ PRSS2 P07478 1/20 0.36
▸ PRSS3 P35030 1/20 0.36
▸ KMT2A Q03164 1/20 0.34
▸ CTRC Q99895 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
SCHEMBL21244898 0.88 CYP3A4 (0.42) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244694 0.88 CYP3A4 (0.39) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244911 0.87 CYP3A4 (0.42) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244537 0.84 CYP3A4 (0.42) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21245008 0.84 CYP3A4 (0.40) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21288353 0.83 CYP3A4 (0.39) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244533 0.82 CYP3A4 (0.42) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244524 0.77 CYP3A4 (0.40) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL21244582 0.77 TSHR (0.41) CYP3A4TDP1TSHRATMALDH1A1
SCHEMBL24772682 0.75 PTGES (0.35) CYP3A4ALDH1A1CA2MAPK1LMNA

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-20240368189-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators VERTEX PHARMA (US) 2024-11-07 — — US disclosed
US-11866450-B2 Modulators of Cystic Fibrosis Transmembrane Conductance regulator, pharmaceutical compositions, methods of treatment, and process for making the modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2024-01-09 — — US disclosed
EP-4198037-A1 MACROCYCLES AS MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS THEREOF AND THEIR USE IN THE TREATMENT OF CYCSTIC FIBROSIS Vertex Pharmaceuticals Incorporated (US) 2023-06-21 — — EP disclosed
EP-3752510-B1 MACROCYCLES AS MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS THEREOF, THEIR USE IN THE TREATMENT OF CYCSTIC FIBROSIS, AND PROCESS FOR MAKING THEM VERTEX PHARMA (US) 2022-12-07 — — EP disclosed
US-20220106331-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators VERTEX PHARMACEUTICALS INCORPORATED 2022-04-07 — — US disclosed
US-11066417-B2 Modulators of cystic fibrosis transmembrane conductance regulator, pharmaceutical compositions, methods of treatment, and process for making the modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-07-20 — — US disclosed
US-11066417-B2 Modulators of cystic fibrosis transmembrane conductance regulator, pharmaceutical compositions, methods of treatment, and process for making the modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-07-20 — — US disclosed
EP-3752510-A1 MACROCYCLES AS MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS THEREOF, THEIR USE IN THE TREATMENT OF CYCSTIC FIBROSIS, AND PROCESS FOR MAKING THEM Vertex Pharmaceuticals Incorporated (US) 2020-12-23 — — EP disclosed
CN-112004817-A Macrocyclic compounds as modulators of cystic fibrosis transmembrane conductance regulator, pharmaceutical compositions thereof, their use in the treatment of cystic fibrosis, and processes for their preparation 弗特克斯药品有限公司 2020-11-27 — — CN disclosed
WO-2019161078-A1 MACROCYCLES AS MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS THEREOF, THEIR USE IN THE TREATMENT OF CYCSTIC FIBROSIS, AND PROCESS FOR MAKING THEM VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-08-22 — — WO disclosed
US-20190248809-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-08-15 — — US disclosed
US-20190248809-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-08-15 — — US 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 (5 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-20240368189-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators CFTR, SLC26A4, ABCB11 CYP3A4 1611/4885TDP1 4829/4885TSHR 1125/4885
US-20220106331-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators CFTR, SLC26A4, ABCB11 CYP3A4 1611/4885TDP1 4829/4885TSHR 1125/4885
US-11066417-B2 Modulators of cystic fibrosis transmembrane conductance regulator, pharmaceutical compositions, methods of treatment, and process for making the modulators CFTR, SLC26A4, ABCB11 CYP3A4 1611/4885TDP1 4829/4885TSHR 1125/4885
US-11866450-B2 Modulators of Cystic Fibrosis Transmembrane Conductance regulator, pharmaceutical compositions, methods of treatment, and process for making the modulators CFTR, SLC26A4, ABCB11 CYP3A4 1611/4885TDP1 4829/4885TSHR 1125/4885
US-20190248809-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators CFTR, SLC26A4, ABCB11 CYP3A4 1611/4885TDP1 4829/4885TSHR 1125/4885

“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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