SCHEMBL12827228

SCHEMBL12827228

CCc1cc(F)c2c(c1)cc(C(C)(C)C)n2CC(O)CO

nearest known ligand 0.37

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CFTR P13569 7/20 0.37
▸ HTR2A P28223 1/20 0.32
▸ PDE4D Q08499 1/20 0.32
▸ SCN5A Q14524 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.32

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
SCHEMBL14845744 0.86 CFTR (0.39) CFTRHTR2APDE4DSCN5AKDM4E
SCHEMBL12745359 0.85 CFTR (0.38) CFTRHTR2APDE4DSCN5AKDM4E
SCHEMBL12827229 0.83 CFTR (0.38) CFTRKDM4EALDH1A1
SCHEMBL14845743 0.71 CFTR (0.39) CFTR
SCHEMBL12745351 0.70 CFTR (0.39) CFTR
SCHEMBL13365257 0.69 CFTR (0.51) CFTRHTR2APDE4DSCN5AKDM4E
SCHEMBL19651573 0.65 CFTR (0.62) CFTRHTR2APDE4DSCN5AKDM4E
SCHEMBL12827378 0.64 CFTR (0.42) CFTR
SCHEMBL14845721 0.62 CFTR (0.41) CFTRHTR2APDE4DSCN5A
SCHEMBL12745365 0.62 CFTR (0.41) CFTRHTR2APDE4DSCN5A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110071206-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-24 — — 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 (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-20110071206-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885HTR2A 2929/4885PDE4D 1354/4885
US-20090131492-A1 Indole derivatives as CFTR modulators CFTR, ABCB1, ABCB11 CFTR 1/4885HTR2A 250/4885PDE4D 1281/4885
US-20100113555-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885HTR2A 2929/4885PDE4D 1354/4885

“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