SCHEMBL31612

SCHEMBL31612

C=CCC(C(=O)O)C(=O)OC(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GRIK1 P39086 2/20 0.35
GRIK2 Q13002 2/20 0.35
MEN1 O00255 1/20 0.35
GAA P10253 1/20 0.35
KMT2A Q03164 1/20 0.35
CYP2C19 P33261 2/20 0.34
CPA1 P15085 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33
CTSK P43235 4/20 0.33
TSHR P16473 3/20 0.33
CYP3A4 P08684 1/20 0.33
MAPT P10636 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.31
CTSS P25774 2/20 0.31
KDM4E B2RXH2 1/20 0.31
AAK1 Q2M2I8 1/20 0.31
FNTA P49354 1/20 0.30
FNTB P49356 1/20 0.30

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
SCHEMBL5082914 1.00 GRIK1 (0.35) GRIK1GRIK2MEN1GAAKMT2A
SCHEMBL6693217 0.92 CTSK (0.34) MEN1GAAKMT2ACYP2C19SMN1; SMN2
SCHEMBL8183510 0.87 SMN1; SMN2 (0.32) CYP2C19SMN1; SMN2CTSKTSHRCYP3A4
SCHEMBL7601657 0.87 SMN1; SMN2 (0.32) CYP2C19SMN1; SMN2CTSKTSHRCYP3A4
SCHEMBL20241539 0.85 CA12 (0.35) MEN1KMT2ACYP2C19SMN1; SMN2CTSK
SCHEMBL9650643 0.84 SMN1; SMN2 (0.41) MEN1KMT2ACYP2C19SMN1; SMN2CTSK
SCHEMBL27664481 0.84 SMN1; SMN2 (0.31) CYP2C19SMN1; SMN2CTSKTSHRCYP3A4
SCHEMBL8198261 0.82 CTSK (0.37) MEN1GAAKMT2ACTSKAAK1
SCHEMBL14349106 0.82
SCHEMBL15619396 0.81 GRIK1 (0.33) GRIK1GRIK2MEN1GAAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9505779-B2 Tacrolimus analogues, a neuroprotective composition comprising the same, an immunosuppressive composition comprising the same, a method for preparing the same, and a mutant for producing the same INTRON BIOTECHNOLOGY, INC. (KR) 2016-11-29 US disclosed
US-9505779-B2 Tacrolimus analogues, a neuroprotective composition comprising the same, an immunosuppressive composition comprising the same, a method for preparing the same, and a mutant for producing the same INTRON BIOTECHNOLOGY, INC. (KR) 2016-11-29 US disclosed
US-20130230559-A1 NOVEL TACROLIMUS ANALOGUES, A NEUROPROTECTIVE COMPOSITION COMPRISING THE SAME, AN IMMUNOSUPPRESSIVE COMPOSITION COMPRISING THE SAME, A METHOD FOR PREPARING THE SAME, AND A MUTANT FOR PRODUCING THE SAME Ewha University - Industry Collaboration Foundatio (KR) 2013-09-05 US disclosed
US-20130230559-A1 NOVEL TACROLIMUS ANALOGUES, A NEUROPROTECTIVE COMPOSITION COMPRISING THE SAME, AN IMMUNOSUPPRESSIVE COMPOSITION COMPRISING THE SAME, A METHOD FOR PREPARING THE SAME, AND A MUTANT FOR PRODUCING THE SAME Ewha University - Industry Collaboration Foundatio (KR) 2013-09-05 US disclosed
WO-2012026665-A1 NOVEL TACROLIMUS DERIVATIVES, A NEUROPROTECTIVE COMPOSITION COMPRISING THE SAME, AN IMMUNOSUPPRESSIVE COMPOSITION COMPRISING THE SAME, A METHOD FOR PREPARING THE SAME, AND A MUTANT FOR PRODUCING THE SAME EWHA UNIVERSITY - INDUSTRY COLLABORATION FOUNDATION (KR) 2012-03-01 WO disclosed
EP-1976873-A2 HUMAN GLUCAGON-LIKE-PEPTIDE-1 MODULATORS AND THEIR USE IN THE TREATMENT OF DIABETES AND RELATED CONDITIONS Brystol-Myers Squibb Company (US) 2008-10-08 EP disclosed
US-20070238669-A1 HUMAN GLUCAGON-LIKE-PEPTIDE-1 MODULATORS AND THEIR USE IN THE TREATMENT OF DIABETES RELATED CONDITIONS BRISTOL-MYERS SQUIBB COMPANY 2007-10-11 US disclosed
WO-2007082264-A2 HUMAN GLUCAGON-LIKE-PEPTIDE-1 MODULATORS AND THEIR USE IN THE TREATMENT OF DIABETES AND RELATED CONDITIONS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-19 WO disclosed
EP-0024965-B1 FLUORINATED METHYL BETA-ALANINE DERIVATIVES, THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM MERRELL TORAUDE ET COMPAGNIE (FR) 1983-04-27 EP disclosed
US-4375477-A ENZYME INHIBITORS MERRELL TORAUDE ET COMPAGNIE (FR) 1983-03-01 US disclosed
EP-0024965-A1 Fluorinated methyl beta-alanine derivatives, their preparation and pharmaceutical compositions containing them MERRELL TORAUDE ET COMPAGNIE (FR) 1981-03-11 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 (2 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-20070238669-A1 HUMAN GLUCAGON-LIKE-PEPTIDE-1 MODULATORS AND THEIR USE IN THE TREATMENT OF DIABETES RELATED CONDITIONS GLP1R, GIPR, IAPP GRIK1 1402/4885GRIK2 1764/4885MEN1 808/4885
US-20130230559-A1 NOVEL TACROLIMUS ANALOGUES, A NEUROPROTECTIVE COMPOSITION COMPRISING THE SAME, AN IMMUNOSUPPRESSIVE COMPOSITION COMPRISING THE SAME, A METHOD FOR PREPARING THE SAME, AND A MUTANT FOR PRODUCING THE SAME CTSA, TPSAB1, ARSA GRIK1 1485/4885GRIK2 1769/4885MEN1 2555/4885

“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.