Sugi Predict

Sugi Predict / Compounds / SCHEMBL1801772

SCHEMBL1801772

SCHEMBL1801772

CCC(C(=O)O)c1cccc(C)c1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ AKR1C3 P42330 9/20 0.52
▸ AKR1C2 P52895 9/20 0.52
▸ AKR1C1 Q04828 1/20 0.50
▸ TDP1 Q9NUW8 1/20 0.50
▸ PTGS1 P23219 1/20 0.50
▸ KCNQ2 O43526 1/20 0.49
▸ PSEN1 P49768 1/20 0.48
▸ PSEN2 P49810 1/20 0.48
▸ APH1B Q8WW43 1/20 0.48
▸ NCSTN Q92542 1/20 0.48
▸ APH1A Q96BI3 1/20 0.48
▸ PSENEN Q9NZ42 1/20 0.48
▸ ACP3 P15309 1/20 0.47
▸ ALDH1A1 P00352 1/20 0.46
▸ CPN1 P15169 1/20 0.46
▸ CPB2 Q96IY4 1/20 0.46
▸ MEN1 O00255 1/20 0.44
▸ KMT2A Q03164 1/20 0.44

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
SCHEMBL1653534 1.00 AKR1C3 (0.52) AKR1C3AKR1C2AKR1C1TDP1PTGS1
SCHEMBL30372442 0.87 ACP3 (0.49) TDP1PSEN1PSEN2APH1BNCSTN
SCHEMBL499473 0.86 PSEN1 (0.50) TDP1KCNQ2PSEN1PSEN2APH1B
SCHEMBL6366878 0.86 ACP3 (0.47) TDP1KCNQ2PSEN1PSEN2APH1B
SCHEMBL6366880 0.86 ACP3 (0.47) TDP1KCNQ2PSEN1PSEN2APH1B
SCHEMBL6366873 0.86 ACP3 (0.47) TDP1KCNQ2PSEN1PSEN2APH1B
Toluene SCHEMBL28260671 0.85 ALDH1A1 (0.61) AKR1C3AKR1C2TDP1KCNQ2ALDH1A1
SCHEMBL21194013 0.84 ROCK2 (0.49) TDP1ACP3CPN1CPB2MEN1
SCHEMBL30971004 0.84 ROCK2 (0.49) TDP1ACP3CPN1CPB2MEN1
SCHEMBL15326099 0.84 KCNQ2 (0.48) AKR1C3AKR1C2TDP1KCNQ2PSEN1

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111620781-B Alpha-alkyl phenylacetic acid compound with high optical activity and preparation method and application thereof 南京工业大学 2021-05-25 — — CN disclosed
CN-111620781-A Alpha-alkyl phenylacetic acid compound with high optical activity and preparation method and application thereof 南京工业大学 2020-09-04 — — CN disclosed
CN-104541356-B The processing method of chip 积水化学工业株式会社 2018-05-25 — — CN disclosed
EP-2928880-B1 PHENYLETHYLPYRIDINE DERIVATIVES AS PDE4-INHIBITORS AND MUSCARINIC RECEPTOR ANTAGONISTS CHIESI FARM SPA (IT) 2018-02-14 — — EP disclosed
US-9199980-B2 Compounds CHIESI FARMACEUTICI S.P.A. (IT) 2015-12-01 — — US disclosed
US-8753831-B2 Methods for detection of botulinum neurotoxin CITY OF HOPE (US) 2014-06-17 — — US disclosed
US-20140155427-A1 NOVEL COMPOUNDS CHIESI FARMACEUTICI S.P.A. (IT) 2014-06-05 — — US disclosed
WO-2013152272-A1 ΑΖΑ-β-LACTAM COMPOUNDS AND METHODS OF USING THE SCRIPPS RESEARCH INSTITUTE (US) 2013-10-10 — — WO disclosed
US-20130065259-A1 METHODS FOR DETECTION OF BOTULINUM NEUROTOXIN CITY OF HOPE (US) 2013-03-14 — — US disclosed
US-8158633-B2 Phenyl-substituted pyrazolopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-17 — — US disclosed
EP-1979355-A1 SPIRO IMIDAZOLE DERIVATIVES AS PPAR MODULATORS IRM LLC (BM) 2008-10-15 — — EP disclosed
WO-2007106016-A1 BEZOTHIAZOL DERIVATIVES AS BETA2 ADRENORECEPTOR AGONISTS ASTRAZENECA AB (SE) 2007-09-20 — — WO disclosed
WO-2007087448-A1 SPIRO IMIDAZOLE DERIVATIVES AS PPAR MODULATORS IRM LLC (BM) 2007-08-02 — — WO disclosed
US-7037931-B2 Corticotropin releasing factor moderator; analgesics; drug abruse, drug dependency; schizophrenia JANSSEN PHARMACEUTICA N.V. (BE) 2006-05-02 — — US disclosed
US-20060014817-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2006-01-19 — — US disclosed
US-20060004195-A1 Alpha,beta-unsaturated esters and acids by stereoselective dehydration JANSSEN PHARMACEUTICA N.V. (BE) 2006-01-05 — — US disclosed
US-20050026903-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA N.V. (BE) 2005-02-03 — — US disclosed
US-20050020565-A1 Pyrazole compound; gastrointestinal disorders; central nervous system disorders JONES TODD K (US) 2005-01-27 — — US disclosed
US-20040067983-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2004-04-08 — — US disclosed
EP-0386243-A1 PLATINUM (II) COMPLEXES SAGAMI CHEMICAL RESEARCH CENTER (JP) 1990-09-12 — — 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 (6 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-20050020565-A1 Pyrazole compound; gastrointestinal disorders; central nervous system disorders CCKAR, CCKBR, NPY1R AKR1C3 608/4885AKR1C2 812/4885AKR1C1 788/4885
US-20060014817-A1 CCK-1 receptor modulators CCKAR, CCKBR, GIPR AKR1C3 3066/4885AKR1C2 2609/4885AKR1C1 2530/4885
US-20040067983-A1 CCK-1 receptor modulators CCKAR, CCKBR, GIPR AKR1C3 3066/4885AKR1C2 2609/4885AKR1C1 2530/4885
US-20140155427-A1 NOVEL COMPOUNDS CHRM3, PDE4A, PDE3A AKR1C3 432/4885AKR1C2 927/4885AKR1C1 762/4885
US-20060004195-A1 Alpha,beta-unsaturated esters and acids by stereoselective dehydration CCKAR, CCKBR, FFAR1 AKR1C3 229/4885AKR1C2 249/4885AKR1C1 208/4885
US-20050026903-A1 CCK-1 receptor modulators CCKAR, CCKBR, GLP1R AKR1C3 790/4885AKR1C2 822/4885AKR1C1 760/4885

“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.