SCHEMBL6855099

SCHEMBL6855099

COc1ccc(C(=O)[C@@H](C[C@H]2[C@@H](O)C[C@@H](C(C)C)C(=O)N2Cc2ccccc2)C(C)C)cc1COCCCO

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.34
DRD2 P14416 2/20 0.34
DRD4 P21917 2/20 0.34
ALDH1A1 P00352 2/20 0.33
KDM4E B2RXH2 3/20 0.33
NPSR1 Q6W5P4 1/20 0.33
POLB P06746 1/20 0.33
SIGMAR1 Q99720 1/20 0.33
HTT P42858 1/20 0.32
PDE4D Q08499 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC6 Q9UBN7 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
SCHEMBL6855685 0.66 REN (0.33)
SCHEMBL6857190 0.63 TSHR (0.31) TSHR
SCHEMBL8890381 0.61 NPC1 (0.49) TSHRALDH1A1KDM4EPOLBHDAC1
SCHEMBL24117314 0.61 PDE4A (0.46) HTTPDE4D
SCHEMBL6857189 0.59 REN (0.38)
SCHEMBL8892297 0.59 RXRA (0.54) TSHRHTTPDE4DHDAC1HDAC6
SCHEMBL3655669 0.58 IDO1 (0.53) NPSR1
SCHEMBL2931109 0.57 REN (0.73)
SCHEMBL11028601 0.57 EHMT2 (0.42) TSHRKDM4EPOLBPDE4D
SCHEMBL8890420 0.57 HIF1A (0.55) TSHRALDH1A1KDM4EHTTHDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110092706-A1 Process for the manufacture of enantiomerically pure aryloctanoic acids as aliskiren CarboDesign LLC (US) 2011-04-21 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 (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-20110092706-A1 Process for the manufacture of enantiomerically pure aryloctanoic acids as aliskiren REN, CYP51A1, CYP2A7 TSHR 3077/4885DRD2 2890/4885DRD4 2359/4885

“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.