SCHEMBL21589552

SCHEMBL21589552

CCCCOC(=O)Nc1ccc(N2CC(CCCC)(CCCC)CS(=O)(=O)c3cc(O/C=C/C(=O)OCC)c(SC)cc32)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 10/20 0.37
NPC1 O15118 9/20 0.37
SMN1; SMN2 Q16637 9/20 0.37
MAPT P10636 3/20 0.37
KMT2A Q03164 2/20 0.37
TP53 P04637 2/20 0.37
NFKB1 P19838 1/20 0.37
NFKB2 Q00653 1/20 0.37
RELA Q04206 1/20 0.37
HPGD P15428 7/20 0.35
CYP1A2 P05177 2/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2C19 P33261 2/20 0.35
NR1H4 Q96RI1 1/20 0.35
ALDH1A1 P00352 3/20 0.33
KDM4E B2RXH2 2/20 0.33
CASP1 P29466 1/20 0.33
MAPK1 P28482 1/20 0.33
MCL1 Q07820 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL29462795 1.00 RAB9A (0.37) RAB9ANPC1SMN1; SMN2MAPTKMT2A
SCHEMBL29188956 0.94 RAB9A (0.37) RAB9ANPC1SMN1; SMN2MAPTKMT2A
SCHEMBL21589682 0.93 RAB9A (0.38) RAB9ANPC1SMN1; SMN2MAPTKMT2A
SCHEMBL28534007 0.93 RAB9A (0.38) RAB9ANPC1SMN1; SMN2MAPTKMT2A
SCHEMBL21589792 0.91 NR1H4 (0.35) RAB9ANPC1SMN1; SMN2MAPTTP53
SCHEMBL29462776 0.91 NR1H4 (0.35) RAB9ANPC1SMN1; SMN2MAPTTP53
SCHEMBL21589475 0.90 NR1H4 (0.38) NR1H4
SCHEMBL21589547 0.90 NR1H4 (0.34) NR1H4
SCHEMBL29462812 0.90 NR1H4 (0.38) NR1H4
SCHEMBL29462841 0.90 NR1H4 (0.34) 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 4 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
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
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 RAB9A 1000/4885NPC1 58/4885SMN1; SMN2 4275/4885
US-20210017141-A1 BENZOTHIA(DI)AZEPINE COMPOUNDS AND THEIR USE AS BILE ACID MODULATORS SLC10A1, SLC10A2, ABCB11 RAB9A 1000/4885NPC1 58/4885SMN1; SMN2 4275/4885

“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.