SCHEMBL17040780

SCHEMBL17040780

COc1cc([C@@H](C)NC(=O)OC(C)(C)C)cc(F)c1Br

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 7/20 0.43
HPGD P15428 1/20 0.43
MTNR1A P48039 2/20 0.38
MTNR1B P49286 2/20 0.38
TRPA1 O75762 1/20 0.38
ALDH1A1 P00352 2/20 0.37
GAA P10253 2/20 0.37
PKM P14618 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
KMT2A Q03164 1/20 0.36
CTSK P43235 2/20 0.35

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
SCHEMBL28099481 0.90 AAK1 (0.48) AAK1TRPA1KMT2ACTSK
SCHEMBL17041316 0.90 AAK1 (0.48) AAK1TRPA1KMT2ACTSK
SCHEMBL28099478 0.90 AAK1 (0.48) AAK1TRPA1KMT2ACTSK
SCHEMBL18862532 0.84 AAK1 (0.42) AAK1HPGDTRPA1SMN1; SMN2KMT2A
SCHEMBL8221949 0.82 HPGD (0.50) AAK1HPGDALDH1A1GAAPKM
SCHEMBL18854495 0.82 HPGD (0.50) AAK1HPGDALDH1A1GAAPKM
SCHEMBL14831153 0.81 AAK1 (0.48) AAK1TRPA1KMT2ACTSK
SCHEMBL14831152 0.81 AAK1 (0.48) AAK1TRPA1KMT2ACTSK
SCHEMBL5122208 0.80 HPGD (0.56) HPGDALDH1A1GAASMN1; SMN2KMT2A
SCHEMBL5775928 0.80 HPGD (0.56) HPGDALDH1A1GAASMN1; SMN2KMT2A

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
EP-3107900-B1 5-BENZYLISOQUINOLEINE DERIVATIVES FOR THE TREATMENT OF CARDIOVASCULAR DISEASES SERVIER LAB (FR) 2017-11-15 EP disclosed
US-9809553-B2 Isoquinoline compounds, a process for their preparation, and pharmaceutical compositions containing them LES LABORATOIRES SERVIER (FR) 2017-11-07 US disclosed
US-9809553-B2 Isoquinoline compounds, a process for their preparation, and pharmaceutical compositions containing them LES LABORATOIRES SERVIER (FR) 2017-11-07 US disclosed
US-20170137385-A1 ISOQUINOLINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM LES LABORATOIRES SERVIER (FR) 2017-05-18 US disclosed
US-20170137385-A1 ISOQUINOLINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM LES LABORATOIRES SERVIER (FR) 2017-05-18 US disclosed
WO-2015124877-A1 DERIVATIVES OF 5-BENZYLISOQUINOLINE FOR THE TREATMENT OF CARDIOVASCULAR DISEASES LES LABORATOIRES SERVIER (FR) 2015-08-27 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-20170137385-A1 ISOQUINOLINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM MYLK, MYLK2, MYLK3 AAK1 2041/4885HPGD 884/4885MTNR1A 1266/4885

“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.