SCHEMBL4100013

SCHEMBL4100013

CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CC1

nearest known ligand 0.69

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
STS P08842 11/20 0.69
P2RY12 Q9H244 2/20 0.52
PTPN2 P17706 1/20 0.52
PTPN1 P18031 1/20 0.52
PTPN6 P29350 1/20 0.52
MMP13 P45452 4/20 0.50
MMP1 P03956 2/20 0.50
KMT2A Q03164 1/20 0.48
KDM4E B2RXH2 1/20 0.48
MAPT P10636 1/20 0.48

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
SCHEMBL22089492 0.91 STS (0.57) STSP2RY12MMP13MMP1KDM4E
SCHEMBL4105145 0.85 P2RY12 (0.52) STSP2RY12MMP13KMT2AMAPT
SCHEMBL22115151 0.81 STS (0.47) STSP2RY12MMP13MMP1KDM4E
SCHEMBL226425 0.80 STS (0.54) STSPTPN2PTPN1PTPN6KMT2A
SCHEMBL1169307 0.80 MMP13 (0.58) STSMMP13MMP1KDM4EMAPT
SCHEMBL12863287 0.80 MMP13 (0.58) STSMMP13MMP1KDM4EMAPT
SCHEMBL5343437 0.79 P2RY12 (0.79) STSP2RY12
SCHEMBL1563895 0.79 ALDH1A1 (0.54) STSMMP13MMP1KMT2A
SCHEMBL22115702 0.79 PTPN2 (0.53) STSPTPN2PTPN1PTPN6KMT2A
SCHEMBL2923959 0.78 STS (1.00) STSPTPN2PTPN1PTPN6MMP13

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111303146-A 3-cyanopyridine compound, pharmaceutical composition containing same, preparation method and application thereof 中国科学院上海药物研究所 2020-06-19 CN disclosed
WO-2020119590-A1 3-CYANOPYRIDINE COMPOUND, PHARMACEUTICAL COMPOSITION COMPRISING SAME, PREPARATION METHOD THEREFOR, AND USES THEREOF. 中国科学院上海药物研究所 2020-06-18 WO disclosed
WO-2020119590-A1 3-CYANOPYRIDINE COMPOUND, PHARMACEUTICAL COMPOSITION COMPRISING SAME, PREPARATION METHOD THEREFOR, AND USES THEREOF. 中国科学院上海药物研究所 2020-06-18 WO disclosed
US-20090227555-A2 Novel Pyridine Compounds ASTRAZENECA AB (SE) 2009-09-10 US disclosed
US-20090042852-A1 Novel Pyridine Compounds ASTRAZENECA AB (SE) 2009-02-12 US disclosed
EP-1836189-A1 NOVEL PYRIDINE COMPOUNDS AstraZeneca AB (SE) 2007-09-26 EP disclosed
WO-2006073361-A9 NOVEL PYRIDINE COMPOUNDS ASTRAZENECA AB (SE) 2007-08-02 WO disclosed
WO-2006073361-A1 NOVEL PYRIDINE COMPOUNDS ASTRAZENECA AB (SE) 2006-07-13 WO 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-20090042852-A1 Novel Pyridine Compounds P2RY12, P2RY11, P2RY1 STS 3106/4885P2RY12 1/4885PTPN2 456/4885
US-20090227555-A2 Novel Pyridine Compounds P2RY12, P2RY1, P2RY11 STS 3321/4885P2RY12 1/4885PTPN2 364/4885

“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.