SCHEMBL829476

SCHEMBL829476

CC(C)(C)OC(=O)CNCCn1cc(C(=O)O)c2ccc(Cl)cc21

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CPT1A P50416 1/20 0.41
PRPS1 P60891 1/20 0.40
CDK2 P24941 2/20 0.38
CNR2 P34972 3/20 0.38
CNR1 P21554 2/20 0.38
MCL1 Q07820 2/20 0.37
HTR6 P50406 2/20 0.36
ALDH1A1 P00352 1/20 0.35
MAPT P10636 1/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
KDM4C Q9H3R0 1/20 0.35
MAPK8 P45983 1/20 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
SCHEMBL825141 0.78 HTR6 (0.45) CPT1APRPS1CNR2CNR1MCL1
SCHEMBL2642993 0.76 CNR2 (0.48) CPT1APRPS1CNR2CNR1MCL1
SCHEMBL12480220 0.74 PTGDR2 (0.44) CNR2CNR1ALDH1A1MAPTKMT2A
SCHEMBL828230 0.74 MTNR1A (0.46) PRPS1ALDH1A1MAPTMEN1KMT2A
SCHEMBL2642659 0.74 CNR2 (0.51) PRPS1CNR2CNR1ALDH1A1
SCHEMBL2642676 0.73 KDM4E (0.48) CPT1ACNR2CNR1ALDH1A1MEN1
SCHEMBL3098967 0.73 HTR6 (0.59) CPT1APRPS1CNR2CNR1MCL1
SCHEMBL2643935 0.73 PTGDR2 (0.43) CPT1APRPS1CNR2CNR1MCL1
SCHEMBL2643380 0.73 CNR2 (0.56) CNR2CNR1
SCHEMBL27764118 0.71 CPT1A (0.38) CPT1APRPS1CNR2CNR1MCL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143281-B2 Indoles HOFFMANN-LA ROCHE INC. (US) 2012-03-27 US disclosed
EP-2125785-B1 INDOLE-3-YL-CARBONYL-PIPERIDINE- DERIVATIVES FOR THE TREATMENT OF ANXIETY AND DEPRESSIVE DISORDERS VIA V1A RECEPTOR ANTAGONISM HOFFMANN LA ROCHE (CH) 2011-11-16 EP disclosed
WO-2011132443-A1 SURFACE ACOUSTIC WAVE DEVICE AND MANUFACTURING METHOD OF SAME 株式会社村田製作所 (JP) 2011-10-27 WO disclosed
EP-2125785-A1 INDOLES F. Hoffmann-Roche AG (CH) 2009-12-02 EP disclosed
CN-101583609-A Indoles HOFFMANN LA ROCHE (CH) 2009-11-18 CN disclosed
WO-2008080842-A1 INDOLES F. HOFFMANN-LA ROCHE AG (CH) 2008-07-10 WO disclosed
US-20080167344-A1 INDOLES F. HOFFMANN-LA ROCHE AG (CH) 2008-07-10 US disclosed
US-20080161315-A1 INDOLES HOFFMANN-LA ROCHE, INC. 2008-07-03 US disclosed
US-20080161316-A1 INDOLES HOFFMANN-LA ROCHE, INC. 2008-07-03 US 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-20080161315-A1 INDOLES AVPR1A, HTR1A, AVPR1B CPT1A 1563/4885PRPS1 3839/4885CDK2 468/4885
US-20080167344-A1 INDOLES AVPR1A, HTR1A, AVPR1B CPT1A 1563/4885PRPS1 3839/4885CDK2 468/4885
US-20080161316-A1 INDOLES AVPR1A, HTR1A, AVPR1B CPT1A 1563/4885PRPS1 3839/4885CDK2 468/4885

“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.