SCHEMBL21589583

SCHEMBL21589583

CCCCC1(CC)CN(c2ccc(C(=O)NC(C)(C)C)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1

nearest known ligand 0.33

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 1/20 0.33
ACAT1 P24752 1/20 0.31
HDAC3 O15379 2/20 0.30
HDAC8 Q9BY41 2/20 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
SCHEMBL21589587 0.97 NR1H4 (0.34) NR1H4ACAT1HDAC3HDAC8
SCHEMBL22476292 0.92 NR1H4 (0.32) NR1H4HDAC3HDAC8
SCHEMBL22476233 0.89 NR1H4 (0.33) NR1H4HDAC3HDAC8
SCHEMBL21586006 0.88 SLC10A2 (0.38) NR1H4
SCHEMBL30912744 0.85 NR1H4 (0.35) NR1H4
SCHEMBL28523949 0.85 NR1H4 (0.35) NR1H4
SCHEMBL21586103 0.85 NR1H4 (0.38) NR1H4ACAT1HDAC3HDAC8
SCHEMBL22286665 0.85 SLC10A2 (0.41) NR1H4
SCHEMBL22286690 0.85 SLC10A2 (0.41) NR1H4
SCHEMBL22286565 0.85 SLC10A2 (0.41) NR1H4

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
EP-3802504-B1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2023-01-18 EP disclosed
EP-3802504-B1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2023-01-18 EP disclosed
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2021-01-21 US disclosed
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2021-01-21 US disclosed
US-10793534-B2 Benzothia(di)azepine compounds and their use as bile acid modulators ALBIREO AB (SE) 2020-10-06 US disclosed
US-10793534-B2 Benzothia(di)azepine compounds and their use as bile acid modulators ALBIREO AB (SE) 2020-10-06 US disclosed
WO-2019234077-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2019-12-12 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 (2 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-10793534-B2 Benzothia(di)azepine compounds and their use as bile acid modulators SLC10A1, SLC10A2, ABCB11 NR1H4 7/4885ACAT1 40/4885HDAC3 1756/4885
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS SLC10A1, SLC10A2, ABCB11 NR1H4 7/4885ACAT1 40/4885HDAC3 1756/4885

“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.