SCHEMBL21594080

SCHEMBL21594080

COc1cc(C(C)OC2CCCCO2)c(CCNC(=O)OC(C)(C)C)cn1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.36
MTNR1B P49286 2/20 0.36
EPHX1 P07099 1/20 0.34
NQO2 P16083 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
HPGD P15428 2/20 0.33
ALDH1A1 P00352 2/20 0.33
MEN1 O00255 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
KMT2A Q03164 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
ATR Q13535 3/20 0.32
REN P00797 2/20 0.32
NPSR1 Q6W5P4 2/20 0.32
LMNA P02545 1/20 0.32
MAPT P10636 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
SCHEMBL29872603 1.00 MTNR1A (0.36) MTNR1AMTNR1BEPHX1NQO2NPC1
SCHEMBL21591730 0.83 NPC1 (0.43) MTNR1AMTNR1BEPHX1NQO2NPC1
SCHEMBL31569211 0.83 IDO1 (0.38) EPHX1NQO2HPGDMEN1KMT2A
SCHEMBL21594070 0.79 MTNR1B (0.42) MTNR1AMTNR1BNQO2HPGDALDH1A1
SCHEMBL21591738 0.78 NQO2 (0.40) MTNR1AMTNR1BNQO2HPGDALDH1A1
SCHEMBL29757579 0.74 NPC1 (0.34) NPC1RAB9A
SCHEMBL21594073 0.74 NPC1 (0.34) NPC1RAB9A
SCHEMBL23854682 0.74 MTNR1B (0.45) MTNR1AMTNR1BNQO2HPGDALDH1A1
SCHEMBL21594074 0.73 NPC1 (0.36) NPC1RAB9A
SCHEMBL29757581 0.73 NPC1 (0.36) NPC1RAB9A

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-3807270-B1 NOVEL HETEROARYL HETEROCYCLYL COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE HOFFMANN LA ROCHE (CH) 2023-09-13 EP disclosed
US-11713327-B2 Heteroaryl heterocyclyl compounds for the treatment of autoimmune disease HOFFMANN-LA ROCHE INC. (US) 2023-08-01 US disclosed
US-11713327-B2 Heteroaryl heterocyclyl compounds for the treatment of autoimmune disease HOFFMANN-LA ROCHE INC. (US) 2023-08-01 US disclosed
US-20230219959-A1 HYDRO-1H-PYRROLO[1,2-A]PYRAZINE COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE HOFFMANN-LA ROCHE INC. (US) 2023-07-13 US disclosed
US-20210300947-A1 NOVEL HETEROARYL HETEROCYCLYL COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE HOFFMANN-LA ROCHE INC. (US) 2021-09-30 US disclosed
WO-2021099284-A1 HYDRO-1H-PYRROLO[1,2-A]PYRAZINE COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE F. HOFFMANN-LA ROCHE AG (CH) 2021-05-27 WO disclosed
WO-2019238616-A1 NOVEL HETEROARYL HETEROCYCLYL COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE F. HOFFMANN-LA ROCHE AG (CH) 2019-12-19 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-11713327-B2 Heteroaryl heterocyclyl compounds for the treatment of autoimmune disease SSB, UACA, HLA-DRB1 MTNR1A 2976/4885MTNR1B 2298/4885EPHX1 1573/4885
US-20210300947-A1 NOVEL HETEROARYL HETEROCYCLYL COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE SSB, UACA, HLA-DRB1 MTNR1A 3390/4885MTNR1B 2640/4885EPHX1 1335/4885
US-20230219959-A1 HYDRO-1H-PYRROLO[1,2-A]PYRAZINE COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE AQP1, HRH2, HRH1 MTNR1A 1144/4885MTNR1B 1234/4885EPHX1 531/4885

“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.