SCHEMBL3160853

SCHEMBL3160853

CCOC(=O)C(Cc1ccccc1I)NCC(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 2/20 0.42
▸ ITGB7 P26010 2/20 0.42
▸ SCN9A Q15858 1/20 0.40
▸ MAPT P10636 3/20 0.38
▸ TACR1 P25103 2/20 0.38
▸ TDP1 Q9NUW8 2/20 0.38
▸ PTPRC P08575 2/20 0.37
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36
▸ CYP2C19 P33261 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ CTSS P25774 2/20 0.35
▸ CTSK P43235 2/20 0.35
▸ XBP1 P17861 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ OPRK1 P41145 1/20 0.35
▸ ALDH1A1 P00352 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
SCHEMBL4092239 0.91 ITGA4 (0.49) ITGA4ITGB7SCN9AMAPTTDP1
SCHEMBL7439396 0.83 ITGA4 (0.53) ITGA4ITGB7MAPTTDP1CTSS
SCHEMBL7439390 0.83 ITGA4 (0.53) ITGA4ITGB7MAPTTDP1CTSS
SCHEMBL6600210 0.83 ITGA4 (0.53) ITGA4ITGB7MAPTTDP1CTSS
SCHEMBL3161587 0.81 ITGA4 (0.42) ITGA4ITGB7MAPTTDP1CTSS
SCHEMBL585508 0.81 SCN9A (0.42) ITGA4ITGB7SCN9AMAPTTACR1
SCHEMBL3162028 0.79 MMP8 (0.40) MAPTTACR1CYP1A2CYP2C9CYP2C19
SCHEMBL16001091 0.76 TACR1 (0.50) MAPTTACR1CYP1A2CYP2C9CYP2C19
SCHEMBL4092431 0.74 MMP13 (0.39) ITGA4ITGB7SCN9ATACR1L3MBTL1
SCHEMBL6428127 0.74 ITGA4 (0.62) ITGA4ITGB7MAPTTDP1CYP2C9

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-8450301-B2 Piperazine compounds with a herbicidal action BASF SE (DE) 2013-05-28 — — US disclosed
EP-1971580-B1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2010-02-24 — — EP disclosed
US-20090156553-A1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2009-06-18 — — US disclosed
EP-1971580-A1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2008-09-24 — — EP disclosed
WO-2007077201-A9 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2008-07-31 — — WO disclosed
WO-2007077201-A1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2007-07-12 — — 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-20090156553-A1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION DDT, CAT, CIP2A ITGA4 4796/4885ITGB7 4742/4885SCN9A 3309/4885

“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.

Send feedback