SCHEMBL2644079

SCHEMBL2644079

CCC(CC)C(=O)Nc1sc(C(=O)OC(C)(C)C)c(C)c1C#N

nearest known ligand 0.61

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
APOBEC3G Q9HC16 1/20 0.61
RXFP1 Q9HBX9 2/20 0.54
BRAF P15056 3/20 0.50
ALDH1A1 P00352 5/20 0.49
HPGD P15428 4/20 0.49
MEN1 O00255 3/20 0.49
KMT2A Q03164 3/20 0.49
MAPT P10636 1/20 0.49
HTT P42858 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
GCGR P47871 4/20 0.48
LMNA P02545 2/20 0.46
MAPK1 P28482 1/20 0.46
TSHR P16473 1/20 0.44
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43

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
SCHEMBL2644096 0.89 APOBEC3G (0.67) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2644226 0.87 APOBEC3G (0.72) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2644074 0.85 APOBEC3G (0.65) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2644453 0.83 APOBEC3G (0.58) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2645060 0.82 RXFP1 (0.53) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2648027 0.82 APOBEC3G (0.57) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2644163 0.81 APOBEC3G (0.56) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2644114 0.81 GCGR (0.59) APOBEC3GRXFP1ALDH1A1HPGDMEN1
SCHEMBL2643157 0.79 APOBEC3G (0.55) APOBEC3GRXFP1BRAFALDH1A1HPGD
SCHEMBL2643974 0.78 ALDH1A1 (0.60) APOBEC3GRXFP1BRAFALDH1A1HPGD

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-20040097557-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use DUFFY JOSEPH L (US) 2004-05-20 US claimed
US-7196106-B2 Cyanothiophene derivatives, compositions containing such compounds and methods of use MERCK & CO., INC (US) 2007-03-27 US disclosed
US-7196106-B2 Cyanothiophene derivatives, compositions containing such compounds and methods of use MERCK & CO., INC (US) 2007-03-27 US disclosed
US-20040097552-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. 2004-05-20 US disclosed
US-20040097557-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use DUFFY JOSEPH L (US) 2004-05-20 US disclosed
US-20040097552-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. 2004-05-20 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 (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-20040097552-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use GLP1R, GPR119, GCGR APOBEC3G 4604/4885RXFP1 78/4885BRAF 2710/4885
US-20040097557-A1 Cyanothiophene derivatives, compositions containing such compounds and methods of use GLP1R, GPR119, GCGR APOBEC3G 4604/4885RXFP1 78/4885BRAF 2710/4885

“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.