SCHEMBL21585987

SCHEMBL21585987

CCCCC1(CCCC)CN(c2ccc(NC(=O)C3CCCC3)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1

nearest known ligand 0.34

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 1/20 0.34
GRM4 Q14833 1/20 0.33
ENPP3 O14638 2/20 0.31
ENPP1 P22413 2/20 0.31
ENPP2 Q13822 2/20 0.31
RAB9A P51151 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
SCHEMBL21585988 1.00 NR1H4 (0.34) NR1H4GRM4ENPP3ENPP1ENPP2
SCHEMBL21586050 0.97 NR1H4 (0.35) NR1H4
SCHEMBL21586052 0.97 NR1H4 (0.35) NR1H4
SCHEMBL22476218 0.94 NR1H4 (0.33) NR1H4GRM4ENPP3ENPP1ENPP2
SCHEMBL21585989 0.94 NR1H4 (0.33) NR1H4GRM4ENPP3ENPP1ENPP2
SCHEMBL21586053 0.91 NR1H4 (0.34) NR1H4
SCHEMBL22476199 0.91 NR1H4 (0.34) NR1H4
SCHEMBL21589719 0.90 NR1H4 (0.37) NR1H4
SCHEMBL21589630 0.89 GRM4 (0.35) NR1H4GRM4ENPP3ENPP1ENPP2
SCHEMBL30912728 0.89 GRM4 (0.35) NR1H4GRM4ENPP3ENPP1ENPP2

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 17 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 claimed
US-11306064-B2 Benzothia(di)azepine compounds and their use as bile acid modulators ALBIREO AB (SE) 2022-04-19 US claimed
CN-112449637-A Benzothia (di) azepanes and their use as bile acid modulators 阿尔比里奥公司 2021-03-05 CN claimed
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS ALBIREO AB (SE) 2021-01-21 US claimed
US-10793534-B2 Benzothia(di)azepine compounds and their use as bile acid modulators ALBIREO AB (SE) 2020-10-06 US claimed
CN-112449637-B Benzothiazepine compounds and their use as bile acid modulators 阿尔比里奥公司 2024-03-19 CN disclosed
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-11306064-B2 Benzothia(di)azepine compounds and their use as bile acid modulators ALBIREO AB (SE) 2022-04-19 US disclosed
EP-3802504-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS Albireo AB (SE) 2021-04-14 EP disclosed
CN-112449637-A Benzothia (di) azepanes and their use as bile acid modulators 阿尔比里奥公司 2021-03-05 CN 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
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 (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-10793534-B2 Benzothia(di)azepine compounds and their use as bile acid modulators SLC10A1, SLC10A2, ABCB11 NR1H4 7/4885GRM4 1175/4885ENPP3 2937/4885
US-11306064-B2 Benzothia(di)azepine compounds and their use as bile acid modulators SLC10A1, SLC10A2, ABCB11 NR1H4 7/4885GRM4 1175/4885ENPP3 2937/4885
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS SLC10A1, SLC10A2, ABCB11 NR1H4 7/4885GRM4 1175/4885ENPP3 2937/4885

“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.