SCHEMBL13655653

SCHEMBL13655653

CC(C)(C)C1=C(C(C)(C)C)OC2(CCCC2)O1

nearest known ligand 0.32

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.32
MAPT P10636 2/20 0.32
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
KDM4E B2RXH2 2/20 0.32
MITF O75030 1/20 0.32
GAA P10253 1/20 0.32
MAPK1 P28482 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
PTPN1 P18031 1/20 0.30
ACP1 P24666 1/20 0.30
CDC25B P30305 1/20 0.30
PKM P14618 1/20 0.30
CRHBP P24387 1/20 0.30
CRHR2 Q13324 1/20 0.30

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
SCHEMBL13655652 0.97 ALDH1A1 (0.35) ALDH1A1MAPTMEN1KMT2AKDM4E
SCHEMBL12741045 0.95
SCHEMBL13655644 0.89
SCHEMBL19250098 0.80
SCHEMBL12825004 0.77
SCHEMBL19383976 0.77
SCHEMBL17193439 0.72 PTPN1 (0.33) PTPN1ACP1CDC25B
SCHEMBL12741037 0.71 TSHR (0.38) ALDH1A1
SCHEMBL15746194 0.70 ALDH1A1 (0.35) ALDH1A1MAPTMEN1KMT2AKDM4E
SCHEMBL17193450 0.70 PTPN1 (0.33) ALDH1A1MAPTKDM4EPTPN1ACP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9732080-B2 Azaindole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-08-15 US disclosed
US-9732080-B2 Azaindole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-08-15 US disclosed
US-20150336956-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS VERTEX PHARAMCEUTICALS INCORPORATED 2015-11-26 US disclosed
US-9102672-B2 Azaindole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-08-11 US disclosed
US-20140024672-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-23 US disclosed
US-8563573-B2 Azaindole derivatives as CFTR modulators VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-22 US disclosed
US-20090253736-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-08 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-20140024672-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS CFTR, ABCB1, ABCC2 ALDH1A1 1724/4885MAPT 4837/4885MEN1 4794/4885
US-20150336956-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS CFTR, ABCB1, ABCC2 ALDH1A1 1724/4885MAPT 4837/4885MEN1 4794/4885
US-20090253736-A1 AZAINDOLE DERIVATIVES AS CFTR MODULATORS CFTR, ABCB1, ABCC2 ALDH1A1 1724/4885MAPT 4837/4885MEN1 4794/4885

“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.