SCHEMBL6644153

SCHEMBL6644153

COc1cc(Br)c(CCC(=O)OC(C)(C)C)c(Br)c1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 8/20 0.45
MTNR1B P49286 8/20 0.45
STING1 Q86WV6 1/20 0.40
KDM4E B2RXH2 1/20 0.36
GAA P10253 1/20 0.36
CYP24A1 Q07973 1/20 0.35
NFKB1 P19838 1/20 0.34
NFKB2 Q00653 1/20 0.34
RELA Q04206 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33
HDAC8 Q9BY41 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
SCHEMBL14202724 0.84 MTNR1A (0.39) MTNR1AMTNR1BSTING1HDAC8
SCHEMBL4299650 0.78 POLB (0.50) KDM4ESMN1; SMN2
SCHEMBL13702958 0.78 LMNA (0.50) MTNR1AMTNR1BKDM4ENFKB1NFKB2
SCHEMBL5143612 0.76 MTNR1A (0.47) MTNR1AMTNR1BSTING1KDM4EGAA
SCHEMBL2722383 0.74 F2RL1 (0.60) NFKB1NFKB2RELASMN1; SMN2
SCHEMBL2495819 0.73 CA12 (0.47) MTNR1AMTNR1BSTING1
SCHEMBL13262964 0.73 LMNA (0.47) MTNR1AMTNR1BSTING1
SCHEMBL29059722 0.73 HDAC1 (0.52) MTNR1AMTNR1B
SCHEMBL4548369 0.72 MAPT (0.67) MTNR1AMTNR1BKDM4ECYP24A1NFKB1
SCHEMBL7367864 0.72 POLB (0.55) MTNR1AMTNR1BNFKB1NFKB2RELA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6809199-B2 ANTIINFLAMMATORY AGENTS; RHEUMATIC DISEASES MERCK & CO., INC. 2004-10-26 US disclosed
EP-1345603-A4 (HALO-BENZO CARBONYL)HETEROCYCLO FUSED PHENYL P38 KINASE INHIBITING AGENTS MERCK & CO INC (US) 2004-09-08 EP disclosed
EP-1345603-A1 (HALO-BENZO CARBONYL)HETEROCYCLO FUSED PHENYL P38 KINASE INHIBITING AGENTS Merck & Co., Inc. (US) 2003-09-24 EP disclosed
WO-2002058695-A9 (HALO-BENZO CARBONYL)HETEROCYCLO FUSED PHENYL P38 KINASE INHIBITING AGENTS MERCK & CO INC (US) 2003-09-12 WO disclosed
US-20030092712-A1 (Halo-benzo carbonyl)heterocyclo fused phenyl p38 kinase inhibiting agents MERCK SHARP & DOHME CORP. 2003-05-15 US disclosed
WO-2002058695-A1 (HALO-BENZO CARBONYL)HETEROCYCLO FUSED PHENYL P38 KINASE INHIBITING AGENTS MERCK & CO., INC. (US) 2002-08-01 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 (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-20030092712-A1 (Halo-benzo carbonyl)heterocyclo fused phenyl p38 kinase inhibiting agents MAPK1, MAPK7, MAPKAPK2 MTNR1A 3688/4885MTNR1B 3139/4885STING1 2877/4885

“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.