SCHEMBL22911064

SCHEMBL22911064

O=C(c1ccc2[nH]nnc2c1)N1C[C@@H]2C3CN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3(O)[C@@H]2C1

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PAX8 Q06710 1/20 0.41
▸ ABL1 P00519 1/20 0.39
▸ BCR P11274 1/20 0.39
▸ NAMPT P43490 10/20 0.37
▸ GHSR Q92847 1/20 0.37
▸ HSD11B1 P28845 1/20 0.36
▸ HTR2B P41595 3/20 0.36
▸ SLC6A7 Q99884 1/20 0.34

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
SCHEMBL22911158 0.91 ENPP2 (0.38) HTR2BSLC6A7
SCHEMBL16759823 0.88 PAX8 (0.48) PAX8ABL1BCRNAMPTGHSR
SCHEMBL22911061 0.88 PAX8 (0.48) PAX8ABL1BCRNAMPTGHSR
SCHEMBL22911141 0.86 HTR2B (0.40) GHSRHTR2B
SCHEMBL22910791 0.85 HTR2B (0.39) GHSRHTR2B
SCHEMBL22910877 0.83 GHSR (0.40) GHSR
SCHEMBL22911082 0.83 LMNA (0.34) HSD11B1
SCHEMBL22911171 0.83 MGLL (0.37) GHSRHTR2BSLC6A7
SCHEMBL22910986 0.81 AKR1C3 (0.44) —
SCHEMBL22910998 0.81 CPS1 (0.38) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210015792-A1 OCTAHYDRO-CYCLOBUTA[1,2-c;3,4-c']DIPYRROL-2-YL HOFFMANN-LA ROCHE INC. (US) 2021-01-21 — — 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 (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-20210015792-A1 OCTAHYDRO-CYCLOBUTA[1,2-c;3,4-c']DIPYRROL-2-YL NPY1R, NPY2R, DECR1 PAX8 3366/4885ABL1 1748/4885BCR 904/4885

“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