SCHEMBL12026798

SCHEMBL12026798

COc1ccc(C2(C(=O)Nc3ncc(Cc4ccccc4OC)o3)CC2)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CACNA1G O43497 1/20 0.45
▸ CACNA1H O95180 1/20 0.45
▸ CACNA1I Q9P0X4 1/20 0.45
▸ ALDH1A1 P00352 4/20 0.44
▸ MAPK1 P28482 1/20 0.44
▸ GAA P10253 1/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ CFTR P13569 5/20 0.40
▸ POLB P06746 2/20 0.40
▸ KDM4E B2RXH2 2/20 0.40
▸ MAPT P10636 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ FPR1 P21462 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ USP2 O75604 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
SCHEMBL12026524 0.90 CACNA1G (0.46) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL12026793 0.87 CACNA1G (0.54) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL12026812 0.86 CFTR (0.53) ALDH1A1MAPK1CFTRPOLB
SCHEMBL12026797 0.83 ALDH1A1 (0.58) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL4124081 0.81 CACNA1G (0.54) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL12026795 0.81 ALDH1A1 (0.48) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL12026536 0.81 CFTR (0.52) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL15826990 0.79 SMN1; SMN2 (0.48) CACNA1GCACNA1HCACNA1IALDH1A1MAPK1
SCHEMBL12026547 0.77 GAA (0.52) ALDH1A1MAPK1GAAL3MBTL1SMN1; SMN2
SCHEMBL12026540 0.77 GAA (0.52) ALDH1A1MAPK1GAAL3MBTL1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9550761-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-01-24 — — US disclosed
US-9550761-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-01-24 — — US disclosed
US-8759335-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-24 — — US disclosed
US-8759335-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-24 — — US disclosed
US-20140080825-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-20 — — US disclosed
US-20140080825-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-20 — — US disclosed
US-8541453-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-24 — — US disclosed
US-20110306637-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 — — US disclosed
US-7977322-B2 Such as 1-Benzo[1,3]dioxol-5-yl-cyclopropanecarboxylic acid [5-(2-methoxy-pyridin-3-ylmethyl)-thiazol-2-yl]-amide 5-(2-Methoxy-pyridin-3-ylmethyl)-thiazol-2-ylamine; cystic fibrosis transmembrane conductance regulator disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-12 — — US disclosed
US-7977322-B2 Such as 1-Benzo[1,3]dioxol-5-yl-cyclopropanecarboxylic acid [5-(2-methoxy-pyridin-3-ylmethyl)-thiazol-2-yl]-amide 5-(2-Methoxy-pyridin-3-ylmethyl)-thiazol-2-ylamine; cystic fibrosis transmembrane conductance regulator disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-12 — — US disclosed
US-20080176899-A1 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2008-07-24 — — US disclosed
US-20080176899-A1 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2008-07-24 — — 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 (3 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-20110306637-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CACNA1G 2612/4885CACNA1H 3025/4885CACNA1I 3257/4885
US-20140080825-A1 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CACNA1G 2612/4885CACNA1H 3025/4885CACNA1I 3257/4885
US-20080176899-A1 Modulators of ATP-Binding Cassette transporters CFTR, ABCB1, ABCC2 CACNA1G 2612/4885CACNA1H 3025/4885CACNA1I 3257/4885

“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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