SCHEMBL529907

SCHEMBL529907

CC(C)(C)C(=O)n1ncc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GLS O94925 1/20 0.50
CHEK1 O14757 1/20 0.43
AURKA O14965 1/20 0.43
DAPK3 O43293 1/20 0.43
CSNK1A1 P48729 1/20 0.43
GSK3A P49840 1/20 0.43
LIMK1 P53667 1/20 0.43
IKBKE Q14164 1/20 0.43
MAPK14 Q16539 1/20 0.43
TAOK1 Q7L7X3 1/20 0.43
CLK4 Q9HAZ1 1/20 0.43
DYRK1B Q9Y463 1/20 0.43
CREBBP Q92793 1/20 0.41
CYP2C19 P33261 1/20 0.41
ELANE P08246 4/20 0.40
F2 P00734 2/20 0.40
PLAU P00749 2/20 0.40
CTRB1 P17538 2/20 0.40
KLKB1 P03952 1/20 0.40
CYP19A1 P11511 1/20 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
SCHEMBL2205790 0.85 CHEK1 (0.60) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL3368910 0.83 ROCK2 (0.47) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL4957107 0.83 GLS (0.55) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL4957116 0.83 GLS (0.55) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL28505240 0.82 GLS (0.51) GLSCHEK1AURKADAPK3CSNK1A1
Methane SCHEMBL28753624 0.81 GLS (0.50) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL25413607 0.79 CREBBP (0.40) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL29372441 0.79 CREBBP (0.40) GLSCHEK1AURKADAPK3CSNK1A1
SCHEMBL27634814 0.78 GLS (0.47) GLSCLK4CYP2C19ELANEF2
SCHEMBL10078940 0.77 CHEK1 (0.70) CHEK1AURKADAPK3CSNK1A1GSK3A

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-8604205-B2 Cytoskeletal active rho kinase inhibitor compounds, composition and use INSPIRE PHARMACEUTICALS, INC. (US) 2013-12-10 US disclosed
US-8604218-B2 Cytoskeletal active rho kinase inhibitor compounds, composition and use INSPIRE PHARMACEUTICALS, INC. (US) 2013-12-10 US disclosed
EP-2597953-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS Inspire Pharmaceuticals, Inc. (US) 2013-06-05 EP disclosed
US-20130131059-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS INSPIRE PHARMACEUTICALS, INC. (US) 2013-05-23 US disclosed
US-20130131059-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS INSPIRE PHARMACEUTICALS, INC. (US) 2013-05-23 US disclosed
US-20130131059-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS INSPIRE PHARMACEUTICALS, INC. (US) 2013-05-23 US disclosed
US-20130012543-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2013-01-10 US disclosed
US-20130012543-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2013-01-10 US disclosed
US-20130012543-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2013-01-10 US disclosed
US-20120046275-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2012-02-23 US disclosed
WO-2012015760-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS INSPIRE PHARMACEUTICALS, INC. (US) 2012-02-02 WO disclosed
US-8071779-B2 reduces intraocular pressure; primary open-angle glaucoma; effective to influence the actomyosin interactions by leading to cellular relaxation and alterations in cell-substratum adhesions INSPIRE PHARMACEUTICALS, INC. (US) 2011-12-06 US disclosed
US-8071779-B2 reduces intraocular pressure; primary open-angle glaucoma; effective to influence the actomyosin interactions by leading to cellular relaxation and alterations in cell-substratum adhesions INSPIRE PHARMACEUTICALS, INC. (US) 2011-12-06 US disclosed
US-8071779-B2 reduces intraocular pressure; primary open-angle glaucoma; effective to influence the actomyosin interactions by leading to cellular relaxation and alterations in cell-substratum adhesions INSPIRE PHARMACEUTICALS, INC. (US) 2011-12-06 US disclosed
EP-2099457-A2 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE Inspire Pharmaceuticals, Inc. (US) 2009-09-16 EP disclosed
US-20080214614-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2008-09-04 US disclosed
US-20080214614-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2008-09-04 US disclosed
US-20080214614-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE MERCK SHARP & DOHME LLC 2008-09-04 US disclosed
WO-2008077057-A2 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE INSPIRE PHARMACEUTICALS, INC. (US) 2008-06-26 WO disclosed
WO-2008077057-A2 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE INSPIRE PHARMACEUTICALS, INC. (US) 2008-06-26 WO 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 (4 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-20130131059-A1 METHOD FOR TREATING OPHTHALMIC DISEASES USING KINASE INHIBITOR COMPOUNDS IN PRODRUG FORMS ROCK1, ROCK2, CIT GLS 1767/4885CHEK1 1171/4885AURKA 577/4885
US-20130012543-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE ROCK1, RHOA, ROCK2 GLS 1591/4885CHEK1 830/4885AURKA 337/4885
US-20120046275-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE ROCK1, RHOA, ROCK2 GLS 1591/4885CHEK1 830/4885AURKA 337/4885
US-20080214614-A1 CYTOSKELETAL ACTIVE RHO KINASE INHIBITOR COMPOUNDS, COMPOSITION AND USE ROCK1, RHOA, ROCK2 GLS 1591/4885CHEK1 830/4885AURKA 337/4885

“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.