SCHEMBL12745368

SCHEMBL12745368

COCC(O)Cn1c(C(C)(C)C)cc2cc(C(C)(C)C)ccc21

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 1/20 0.42
▸ CFTR P13569 5/20 0.41
▸ HDAC10 Q969S8 1/20 0.36
▸ HDAC6 Q9UBN7 1/20 0.36
▸ CACNA1B Q00975 2/20 0.35
▸ PTGER4 P35408 2/20 0.35
▸ MAPT P10636 1/20 0.34
▸ DNM1 Q05193 1/20 0.34
▸ DNMT1 P26358 3/20 0.33
▸ HTR5A P47898 1/20 0.33
▸ PER2 O15055 1/20 0.33
▸ CRY1 Q16526 1/20 0.33
▸ CRY2 Q49AN0 1/20 0.33

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
SCHEMBL14845741 0.87 CFTR (0.41) NR1I2CFTRPTGER4MAPT
SCHEMBL12827378 0.85 CFTR (0.42) NR1I2CFTRHDAC10HDAC6PTGER4
SCHEMBL15096107 0.83 NR1I2 (0.43) NR1I2CFTRHDAC10HDAC6CACNA1B
SCHEMBL12745363 0.83 NR1I2 (0.43) NR1I2CFTRHDAC10HDAC6CACNA1B
SCHEMBL19085762 0.83 CFTR (0.39) NR1I2CFTRHDAC10HDAC6PTGER4
SCHEMBL20808191 0.74 NR1I2 (0.34) NR1I2CFTRCACNA1BPER2CRY1
SCHEMBL12745370 0.74 NR1I2 (0.45) NR1I2CFTRHDAC10HDAC6CACNA1B
SCHEMBL13365257 0.72 CFTR (0.51) NR1I2CFTRHDAC10HDAC6CACNA1B
SCHEMBL19753065 0.71 CFTR (0.82) NR1I2CFTR
SCHEMBL14845720 0.70 CFTR (0.42) NR1I2CFTRHDAC10HDAC6CACNA1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10022352-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-07-17 — — US disclosed
US-10022352-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-07-17 — — US disclosed
US-9974781-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-05-22 — — US disclosed
US-20170189389-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-07-06 — — US disclosed
US-20160271105-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2016-09-22 — — US disclosed
US-20150174098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2015-06-25 — — US disclosed
US-20150094304-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMA (US) 2015-04-02 — — US disclosed
US-8952049-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-02-10 — — US disclosed
US-8952050-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-02-10 — — US disclosed
US-20140080826-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-20 — — US disclosed
US-8623905-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-07 — — US disclosed
US-8575209-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-05 — — US disclosed
US-20130178471-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vextex Pharmaceuticals Incorporated (US) 2013-07-11 — — US disclosed
US-8415387-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-09 — — US disclosed
US-20110071206-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-24 — — US disclosed
US-20110060024-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-10 — — US disclosed
US-20100113555-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-06 — — US disclosed
US-7645789-B2 Indole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-01-12 — — US disclosed
US-20090131492-A1 Indole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 — — 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 (11 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-20150174098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20150094304-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20110071206-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20140080826-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20090131492-A1 Indole derivatives as CFTR modulators CFTR, ABCB1, ABCB11 NR1I2 791/4885CFTR 1/4885HDAC10 3186/4885
US-20170189389-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20130178471-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-10022352-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20100113555-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20160271105-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885
US-20110060024-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NR1I2 491/4885CFTR 1/4885HDAC10 2755/4885

“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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