SCHEMBL23896104

SCHEMBL23896104

COC(=O)C1CC(O)(C(F)(F)F)C1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 2/20 0.37
CHRNA4 P43681 2/20 0.37
CHRNB4 P30926 1/20 0.37
CHRNA3 P32297 1/20 0.37
CHRNA7 P36544 1/20 0.37
PDK2 Q15119 3/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
BRD4 O60885 1/20 0.34
TP53 P04637 1/20 0.34
HSD11B1 P28845 1/20 0.32
KMT2A Q03164 1/20 0.32
ATM Q13315 1/20 0.32
KDM4E B2RXH2 1/20 0.32
CYP3A4 P08684 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
SCHEMBL21797331 0.79 CHRNB2 (0.42) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL25858433 0.79 CHRNB2 (0.42) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL15778053 0.79 CHRNB2 (0.42) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL17762148 0.78 GRM4 (0.33) KMT2AATMKDM4ECYP3A4
SCHEMBL19919484 0.77 GABRA1 (0.36) SMN1; SMN2HSD11B1
SCHEMBL1662722 0.74 CHRNB2 (0.42) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL710044 0.74 CYP2C19 (0.50) PDK2HSD11B1KDM4E
SCHEMBL26631347 0.74 CYP2C19 (0.50) PDK2HSD11B1KDM4E
SCHEMBL3550569 0.73 BACE1 (0.41) KMT2A
SCHEMBL3550573 0.73 BACE1 (0.41) KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230159504-A1 7- OR 8-HYDROXY-ISOQUINOLINE AND 7- OR 8-HYDROXY-QUINOLINE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED 2023-05-25 US disclosed
WO-2021203028-A1 7- OR 8-HYDROXY-ISOQUINOLINE AND 7- OR 8-HYDROXY-QUINOLINE DERIVATIVES AS ALPHA-1 -ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1 -ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-10-07 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 (1 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-20230159504-A1 7- OR 8-HYDROXY-ISOQUINOLINE AND 7- OR 8-HYDROXY-QUINOLINE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) SERPINA2, SERPINB1, SERPINE1 CHRNB2 1751/4885CHRNA4 1931/4885CHRNB4 2060/4885

“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.