SCHEMBL2139644

SCHEMBL2139644

CC(C)c1cnc(C(=O)O)s1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 7/20 0.51
CCNE1 P24864 6/20 0.51
CDK5 Q00535 6/20 0.51
CCNT1 O60563 1/20 0.45
ALDH1A1 P00352 1/20 0.45
CDK1 P06493 1/20 0.45
CDK4 P11802 1/20 0.45
CCNB1 P14635 1/20 0.45
CCNA2 P20248 1/20 0.45
CCND1 P24385 1/20 0.45
CDK7 P50613 1/20 0.45
CDK9 P50750 1/20 0.45
CCNH P51946 1/20 0.45
MNAT1 P51948 1/20 0.45
CDK5R1 Q15078 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
FDPS P14324 1/20 0.45
HCAR2 Q8TDS4 3/20 0.39
HCAR3 P49019 3/20 0.36
PSEN1 P49768 3/20 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
SCHEMBL27809783 0.85 CDK2 (0.53) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL2628924 0.83 CDK2 (0.51) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL280102 0.82 CDK2 (0.50) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL2565411 0.82 CDK2 (0.50) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL25190172 0.79 DAO (0.47) CDK2CCNE1CDK5ALDH1A1HCAR2
SCHEMBL13130412 0.79 CDK2 (0.51) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL25093843 0.79 CDK2 (0.51) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL28287307 0.78 DAO (0.46) CDK2CCNE1CDK5HCAR2CSNK2A1
SCHEMBL21401434 0.77 CDK2 (0.50) CDK2CCNE1CDK5CCNT1ALDH1A1
SCHEMBL12101007 0.76 CDK2 (0.45) CDK2CCNE1CDK5CCNT1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190284149-A1 ARYL HYDROCARBON RECEPTOR MODULATOR ARIAGEN, INC. (US) 2019-09-19 US disclosed
US-9951026-B2 Heterocyclic vinyl autotaxin inhibitor compounds PHARMAKEA, INC. (US) 2018-04-24 US disclosed
US-9951026-B2 Heterocyclic vinyl autotaxin inhibitor compounds PHARMAKEA, INC. (US) 2018-04-24 US disclosed
US-9714240-B2 Vinyl autotaxin inhibitor compounds PHARMAKEA, INC. (US) 2017-07-25 US disclosed
US-9714240-B2 Vinyl autotaxin inhibitor compounds PHARMAKEA, INC. (US) 2017-07-25 US disclosed
US-20160229809-A1 HETEROCYCLIC VINYL AUTOTAXIN INHIBITOR COMPOUNDS DF 2024 IP ACQUISITION, LLC 2016-08-11 US disclosed
US-20160229809-A1 HETEROCYCLIC VINYL AUTOTAXIN INHIBITOR COMPOUNDS DF 2024 IP ACQUISITION, LLC 2016-08-11 US disclosed
US-20160222000-A1 VINYL AUTOTAXIN INHIBITOR COMPOUNDS DF 2024 IP ACQUISITION, LLC 2016-08-04 US disclosed
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-07-21 US disclosed
US-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20090306095-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY 2009-12-10 US disclosed
US-20090298807-A1 Compounds ASTRAZENECA AB (SE) 2009-12-03 US disclosed
US-20090298807-A1 Compounds ASTRAZENECA AB (SE) 2009-12-03 US disclosed
US-20090298807-A1 Compounds ASTRAZENECA AB (SE) 2009-12-03 US disclosed
WO-2009098448-A1 COMPOUNDS ASTRAZENECA AB (SE) 2009-08-13 WO disclosed
WO-2009098448-A1 COMPOUNDS ASTRAZENECA AB (SE) 2009-08-13 WO disclosed
US-7501420-B2 Composition and antiviral of substituted azaindoleoxoacetic piperazine derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2009-03-10 US disclosed
US-20080119480-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-7354924-B2 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2008-04-08 US disclosed
US-4988708-A 3-Carbamoyl-4-hydroxy-2-carboxylmethyl quinoline analgesics, antiinflammatory agents ROUSSEL UCLAF (FR) 1991-01-29 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 (8 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-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IMPDH2, IDO1 CDK2 507/4885CCNE1 1761/4885CDK5 181/4885
US-20160229809-A1 HETEROCYCLIC VINYL AUTOTAXIN INHIBITOR COMPOUNDS ENPP2, SERPINB1, UACA CDK2 3319/4885CCNE1 4368/4885CDK5 1802/4885
US-20090306095-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 CDK2 704/4885CCNE1 2978/4885CDK5 389/4885
US-20190284149-A1 ARYL HYDROCARBON RECEPTOR MODULATOR AHR, ARNT, NR1H4 CDK2 1451/4885CCNE1 1185/4885CDK5 3964/4885
US-20080119480-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 CDK2 704/4885CCNE1 2978/4885CDK5 389/4885
US-20160222000-A1 VINYL AUTOTAXIN INHIBITOR COMPOUNDS ENPP2, SERPINB1, SERPINB10 CDK2 3929/4885CCNE1 4700/4885CDK5 2453/4885
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS PREP, PEPD, DNPEP CDK2 469/4885CCNE1 1422/4885CDK5 239/4885
US-20090298807-A1 Compounds PKD1, SLC10A1, ABCB11 CDK2 1095/4885CCNE1 879/4885CDK5 1830/4885

“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.