SCHEMBL8957463

SCHEMBL8957463

CN(C)CCNC(=O)c1ccc(-c2cc3cc[nH]c3cc2C(C)(C)C)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 5/20 0.44
▸ HDAC4 P56524 3/20 0.44
▸ HDAC6 Q9UBN7 3/20 0.44
▸ SETD7 Q8WTS6 1/20 0.43
▸ HTR2C P28335 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ CHEK1 O14757 1/20 0.42
▸ MAPK14 Q16539 1/20 0.40
▸ MAPT P10636 2/20 0.40
▸ GPR84 Q9NQS5 1/20 0.40
▸ THRB P10828 1/20 0.40
▸ ALOX5 P09917 1/20 0.40
▸ TLR9 Q9NR96 1/20 0.39
▸ TLR8 Q9NR97 1/20 0.39
▸ TLR7 Q9NYK1 1/20 0.39
▸ TP53 P04637 1/20 0.39
▸ HDAC2 Q92769 4/20 0.39
▸ HDAC3 O15379 2/20 0.39
▸ HDAC7 Q8WUI4 2/20 0.39
▸ HDAC10 Q969S8 2/20 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
SCHEMBL13908138 0.86 MAPK14 (0.49) HDAC1HDAC4HDAC6SETD7HTR2C
SCHEMBL12824663 0.85 ALDH1A1 (0.46) HDAC1HDAC4HDAC6SETD7HTR2C
SCHEMBL15858028 0.81 BRAF (0.50) HDAC1HDAC4HDAC6SETD7HTR2C
SCHEMBL30914584 0.78 HDAC1 (0.59) HDAC1HDAC4HDAC6HTR2CALDH1A1
SCHEMBL29214182 0.78 HDAC1 (0.59) HDAC1HDAC4HDAC6HTR2CALDH1A1
SCHEMBL13262383 0.76 MAPT (0.43) HDAC1HDAC4HDAC6SETD7ALDH1A1
SCHEMBL397585 0.74 HPGD (0.43) SETD7HTR2CALDH1A1CHEK1MAPK14
SCHEMBL397352 0.73 CFTR (0.60) GPR84
SCHEMBL10202491 0.71 RAB9A (0.62) SETD7ALDH1A1MAPTTP53HPGD
SCHEMBL30046741 0.71 ALDH1A1 (0.73) HDAC1HDAC4HDAC6SETD7ALDH1A1

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 64 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 — — US disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 — — US disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 — — US disclosed
US-9399648-B2 Isothiazolopyridinones useful for the treatment of (inter alia) cystic fibrosis VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-07-26 — — US disclosed
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 — — US disclosed
US-20150293078-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2015-10-15 — — US disclosed
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMA (US) 2015-08-20 — — US disclosed
US-9090619-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-07-28 — — US disclosed
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 — — US disclosed
US-20150150879-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMACEUTICALS INCORPORATED 2015-06-04 — — US disclosed
US-20100249180-A1 ISOTHIAZOLOPYRIDINONES USEFUL FOR THE TREATMENT OF (INTER ALIA) CYSTIC FIBROSIS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-30 — — US disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 — — US disclosed
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-01 — — US disclosed
US-20100168158-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-01 — — US disclosed
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-12-03 — — US disclosed
US-20090246820-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2009-10-01 — — US disclosed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 — — US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 — — US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 — — US disclosed
US-20070264196-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2007-11-15 — — 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 (14 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20070264196-A1 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 HDAC1 2659/4885HDAC4 2571/4885HDAC6 1395/4885
US-20100249180-A1 ISOTHIAZOLOPYRIDINONES USEFUL FOR THE TREATMENT OF (INTER ALIA) CYSTIC FIBROSIS CFTR, ABCB1, ABCC8 HDAC1 2121/4885HDAC4 2197/4885HDAC6 1248/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20100168158-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC1 HDAC1 2923/4885HDAC4 2686/4885HDAC6 1709/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 HDAC1 3064/4885HDAC4 2886/4885HDAC6 1721/4885
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 HDAC1 3017/4885HDAC4 2551/4885HDAC6 1589/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC1 2864/4885HDAC4 2777/4885HDAC6 1988/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 HDAC1 3565/4885HDAC4 3277/4885HDAC6 2073/4885
US-20150150879-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 HDAC1 3064/4885HDAC4 2886/4885HDAC6 1721/4885

“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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