SCHEMBL4772030

SCHEMBL4772030

CC(=O)OCCCc1ccc(Br)cc1C#N

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.45
TNKS2 Q9H2K2 1/20 0.36
SMN1; SMN2 Q16637 4/20 0.35
SIRT2 Q8IXJ6 1/20 0.35
RXFP1 Q9HBX9 2/20 0.35
AAK1 Q2M2I8 2/20 0.35
PDE4B Q07343 1/20 0.35
KDM4E B2RXH2 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
HTT P42858 1/20 0.34
RAD52 P43351 1/20 0.34
RAB9A P51151 1/20 0.34

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
SCHEMBL4773161 0.79 ALDH1A1 (0.48) ALDH1A1TNKS2SMN1; SMN2SIRT2RXFP1
SCHEMBL4774238 0.78 TNKS2 (0.50) ALDH1A1TNKS2SMN1; SMN2KDM4ELMNA
SCHEMBL25170808 0.76 NOS3 (0.42) ALDH1A1RXFP1AAK1LMNARAB9A
SCHEMBL4765877 0.75 TNKS2 (0.50) ALDH1A1TNKS2SMN1; SMN2KDM4ELMNA
SCHEMBL16596407 0.74 TYR (0.42) ALDH1A1SMN1; SMN2LMNAMAPTHTT
SCHEMBL22152004 0.74 ALDH1A1 (0.42) ALDH1A1SMN1; SMN2AAK1PDE4BKDM4E
SCHEMBL3273772 0.72 MPO (0.39) SMN1; SMN2AAK1LMNAHTT
SCHEMBL20772954 0.72 NLRP3 (0.41) ALDH1A1SMN1; SMN2KDM4ELMNAMAPT
SCHEMBL18064025 0.72 ALDH1A1 (0.44) ALDH1A1TNKS2SIRT2RXFP1RAD52
SCHEMBL23599468 0.71 MAPT (0.43) ALDH1A1SMN1; SMN2AAK1KDM4ELMNA

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-1020445-B1 FUSED PYRIDINE DERIVATIVES EISAI R&D MAN CO LTD (JP) 2008-08-13 EP disclosed
US-6875761-B2 Certain 1,3-disubstituted isoquinoline derivatives EISAI CO., LTD. (JP) 2005-04-05 US disclosed
US-20040204421-A1 Certain 1,3-disubstituted isoquinoline derivatives EISAI CO., LTD. 2004-10-14 US disclosed
US-6790844-B2 MUSCLE RELAXANTS; ANTISEROTONINE AGENT EISAI CO., LTD (JP) 2004-09-14 US disclosed
US-20020013460-A1 Condensed pyridine compound EISAI CO., LTD 2002-01-31 US disclosed
US-6340759-B1 ANTISPASMODIC AGENTS EISAI CO., LTD. (JP) 2002-01-22 US disclosed
EP-1020445-A1 FUSED PYRIDINE DERIVATIVES Eisai Co., Ltd. (JP) 2000-07-19 EP 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-20020013460-A1 Condensed pyridine compound MUSK, HTR1A, PAX3 ALDH1A1 2989/4885TNKS2 2823/4885SMN1; SMN2 27/4885
US-20040204421-A1 Certain 1,3-disubstituted isoquinoline derivatives MUSK, HTR1A, RYR1 ALDH1A1 1071/4885TNKS2 3115/4885SMN1; SMN2 37/4885

“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.