SCHEMBL12745351

SCHEMBL12745351

COc1cc(C(C)(C)C)cc2cc(C(C)(C)C)n(CC(O)CO)c12

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CFTR P13569 5/20 0.39
▸ LMNA P02545 2/20 0.31
▸ AGTR1 P30556 1/20 0.31
▸ CYP1A2 P05177 1/20 0.31
▸ RECQL P46063 1/20 0.31
▸ KCNA5 P22460 3/20 0.31
▸ KCNH2 Q12809 2/20 0.31

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
SCHEMBL14845743 0.89 CFTR (0.39) CFTRLMNAAGTR1CYP1A2KCNA5
SCHEMBL12827229 0.85 CFTR (0.38) CFTRLMNAAGTR1CYP1A2
SCHEMBL12745359 0.82 CFTR (0.38) CFTR
SCHEMBL14845744 0.73 CFTR (0.39) CFTRCYP1A2
SCHEMBL12827228 0.70 CFTR (0.37) CFTR
SCHEMBL13365257 0.69 CFTR (0.51) CFTRLMNACYP1A2
SCHEMBL12745368 0.66 NR1I2 (0.42) CFTR
SCHEMBL15096107 0.64 NR1I2 (0.43) CFTRKCNH2
SCHEMBL15801229 0.62 LMNA (0.60) LMNAAGTR1CYP1A2
SCHEMBL12745363 0.62 NR1I2 (0.43) CFTRKCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190076419-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-03-14 — — US disclosed
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-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-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-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-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 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20150094304-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20110071206-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20190076419-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20090131492-A1 Indole derivatives as CFTR modulators CFTR, ABCB1, ABCB11 CFTR 1/4885LMNA 4644/4885AGTR1 707/4885
US-20170189389-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20130178471-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-10022352-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20100113555-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20160271105-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885
US-20110060024-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885LMNA 3455/4885AGTR1 414/4885

“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.

Send feedback