SCHEMBL8091831

SCHEMBL8091831

C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.55
CYP1A2 P05177 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
HTT P42858 1/20 0.50
CTSK P43235 8/20 0.45
CTSS P25774 3/20 0.43
ALDH1A1 P00352 4/20 0.42
MAPT P10636 4/20 0.42
HDAC4 P56524 2/20 0.41
HDAC1 Q13547 2/20 0.41
HDAC6 Q9UBN7 1/20 0.41
KMT2A Q03164 1/20 0.40
HPGD P15428 2/20 0.39
KDM4E B2RXH2 1/20 0.39
GAA P10253 1/20 0.39
PKM P14618 1/20 0.39
ALOX12 P18054 1/20 0.39
USP2 O75604 1/20 0.39
CYP3A4 P08684 1/20 0.39

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
SCHEMBL13925023 1.00 SMN1; SMN2 (0.55) SMN1; SMN2CYP1A2CYP2C9CYP2C19HTT
SCHEMBL21853279 0.90 CTSK (0.44) SMN1; SMN2CYP1A2CYP2C9CYP2C19HTT
SCHEMBL8245145 0.90 CTSK (0.44) SMN1; SMN2CYP1A2CYP2C9CYP2C19HTT
SCHEMBL26098935 0.89 SMN1; SMN2 (0.59) SMN1; SMN2CYP1A2CYP2C9CYP2C19HTT
SCHEMBL13067403 0.85 SMN1; SMN2 (0.46) SMN1; SMN2CYP2C9ALDH1A1MAPTKMT2A
SCHEMBL330005 0.85 CTSK (0.46) SMN1; SMN2CTSKCTSSALDH1A1HDAC4
SCHEMBL1937079 0.85 CTSK (0.46) SMN1; SMN2CTSKCTSSALDH1A1HDAC4
SCHEMBL3683654 0.85 CTSK (0.46) SMN1; SMN2CTSKCTSSALDH1A1HDAC4
SCHEMBL330004 0.85 CTSK (0.46) SMN1; SMN2CTSKCTSSALDH1A1HDAC4
SCHEMBL1937084 0.85 CTSK (0.46) SMN1; SMN2CTSKCTSSALDH1A1HDAC4

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-12023661-B2 Nitrogen heterocyclic carbene ligands and ruthenium catalysts thereof, preparation method therefor and application thereof Paimai New Materials (chengdu) Co., Ltd. (CN) 2024-07-02 US disclosed
US-20220161246-A1 NITROGEN HETEROCYCLIC CARBENE LIGANDS AND RUTHENIUM CATALYSTS THEREOF, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF Paimai New Materials (chengdu) Co., Ltd. (CN) 2022-05-26 US disclosed
WO-2020140441-A1 NITROGEN HETEROCYCLIC CARBENE LIGANDS AND RUTHENIUM CATALYSTS THEREOF, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF 成都开美思商务信息咨询中心(有限合伙) 2020-07-09 WO disclosed
US-20090036708-A1 Novel Process for the Preparation of Nonracemic Long Chain alpha-Amino Acid Derivatives WUXI PHARMATECH CO., LTD. (CN) 2009-02-05 US disclosed
US-20080286233-A1 PIPERIZINYL MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ENANTA PHARMACEUTICALS, INC. 2008-11-20 US disclosed
US-20070249637-A1 Inhibitors Of Hepatitis C Virus Protease, And Compositions And Treatments Using The Same COLLINS MICHAEL R 2007-10-25 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 (5 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-20220161246-A1 NITROGEN HETEROCYCLIC CARBENE LIGANDS AND RUTHENIUM CATALYSTS THEREOF, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF WEE2, WEE1, FARSB SMN1; SMN2 4008/4885CYP1A2 355/4885CYP2C9 350/4885
US-20090036708-A1 Novel Process for the Preparation of Nonracemic Long Chain alpha-Amino Acid Derivatives AADAT, BCAT1, BCAT2 SMN1; SMN2 3463/4885CYP1A2 1381/4885CYP2C9 1298/4885
US-20070249637-A1 Inhibitors Of Hepatitis C Virus Protease, And Compositions And Treatments Using The Same SERPINB1, CTSC, CTSV SMN1; SMN2 4566/4885CYP1A2 278/4885CYP2C9 282/4885
US-12023661-B2 Nitrogen heterocyclic carbene ligands and ruthenium catalysts thereof, preparation method therefor and application thereof WEE2, WEE1, FARSB SMN1; SMN2 4008/4885CYP1A2 355/4885CYP2C9 350/4885
US-20080286233-A1 PIPERIZINYL MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS PRSS1, HPN, PREP SMN1; SMN2 3652/4885CYP1A2 673/4885CYP2C9 1066/4885

“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.