SCHEMBL8957516

SCHEMBL8957516

CC(C)(C)c1ccc2c(C#N)c[nH]c2c1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 3/20 0.51
IMPDH1 P20839 1/20 0.51
KIF11 P52732 5/20 0.44
CCNT1 O60563 1/20 0.43
CDK9 P50750 1/20 0.43
HASPIN Q8TF76 1/20 0.43
HTR1D P28221 6/20 0.41
HTR1B P28222 2/20 0.39
HTR1A P08908 1/20 0.39
DYRK1A Q13627 1/20 0.37
SLC6A4 P31645 2/20 0.36
CSNK1D P48730 1/20 0.36
CSNK1G2 P78368 1/20 0.36

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
SCHEMBL6602865 0.87 IMPDH2 (0.51) IMPDH2IMPDH1KIF11CCNT1CDK9
SCHEMBL13262495 0.84 MCL1 (0.48) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL6600237 0.77 IMPDH2 (0.56) IMPDH2IMPDH1KIF11CCNT1CDK9
SCHEMBL8957520 0.76 CSNK2A1 (0.53) KIF11HTR1DHTR1BHTR1A
SCHEMBL8957519 0.75 KIF11 (0.49) KIF11HTR1DHTR1BHTR1A
SCHEMBL8957502 0.75 KIF11 (0.49) KIF11HTR1DHTR1BHTR1A
SCHEMBL23478668 0.74 ALDH1A1 (0.48) KIF11HTR1DHTR1BHTR1ADYRK1A
SCHEMBL578797 0.74 IMPDH2 (0.56) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL394651 0.74 IMPDH2 (0.56) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL10095346 0.74 IMPDH2 (0.56) IMPDH2IMPDH1CCNT1CDK9HASPIN

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 77 patents — showing the first 20. 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-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-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20160271105-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2016-09-22 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-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-01 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-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-20090131492-A1 Indole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 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 (12 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-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 2367/4885IMPDH1 2368/4885KIF11 4684/4885
US-20070264196-A1 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 IMPDH2 2808/4885IMPDH1 2788/4885KIF11 4681/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 2367/4885IMPDH1 2368/4885KIF11 4684/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 2367/4885IMPDH1 2368/4885KIF11 4684/4885
US-20090131492-A1 Indole derivatives as CFTR modulators CFTR, ABCB1, ABCB11 IMPDH2 1184/4885IMPDH1 1097/4885KIF11 3667/4885
US-20170189389-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 3158/4885IMPDH1 3009/4885KIF11 4624/4885
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 IMPDH2 3331/4885IMPDH1 3386/4885KIF11 4638/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 2367/4885IMPDH1 2368/4885KIF11 4684/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 IMPDH2 3128/4885IMPDH1 3346/4885KIF11 4575/4885
US-10022352-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 IMPDH2 3158/4885IMPDH1 3009/4885KIF11 4624/4885
US-20100113555-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 IMPDH2 3158/4885IMPDH1 3009/4885KIF11 4624/4885
US-20160271105-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 IMPDH2 3158/4885IMPDH1 3009/4885KIF11 4624/4885

“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.