SCHEMBL86087

SCHEMBL86087

CN1CCN(c2ccc3c(c2)S/C(=C(/C(N)=O)c2nccc(C(F)(F)F)n2)N3)CC1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 3/20 0.37
RORC P51449 1/20 0.36
NR1H3 Q13133 2/20 0.36
PLK1 P53350 4/20 0.35
CDK4 P11802 1/20 0.33
CCND1 P24385 1/20 0.33
CDK5 Q00535 1/20 0.33
CDK5R1 Q15078 1/20 0.33
IKBKE Q14164 1/20 0.33
TBK1 Q9UHD2 1/20 0.33
ABL1 P00519 1/20 0.33
HTR1A P08908 1/20 0.33
HTR1D P28221 1/20 0.33
HTR1B P28222 1/20 0.33
SIRT6 Q8N6T7 1/20 0.33
MEN1 O00255 1/20 0.33
GLA P06280 1/20 0.33
GAA P10253 1/20 0.33
KMT2A Q03164 1/20 0.33
HRH4 Q9H3N8 1/20 0.33

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
SCHEMBL86485 0.86 PARP1 (0.38) PARP1RORCNR1H3PLK1CDK5
SCHEMBL85792 0.86 KCNH2 (0.41) CDK5CDK5R1IKBKETBK1ABL1
SCHEMBL86474 0.86 TBK1 (0.43) PARP1PLK1IKBKETBK1PTK2
SCHEMBL86058 0.85 NR1H3 (0.36) PARP1NR1H3HTR1AHTR1DHTR1B
SCHEMBL86106 0.85 KDM4E (0.38) GAAKMT2AALDH1A1SMN1; SMN2
SCHEMBL86491 0.85 FGFR1 (0.36) PARP1NR1H3PLK1ABL1HRH3
SCHEMBL86104 0.84 SYK (0.40) IKBKETBK1GAAKMT2AHRH3
SCHEMBL86494 0.84 SCN9A (0.36)
SCHEMBL86083 0.83 HRH3 (0.39) HRH4HRH3ALDH1A1
SCHEMBL86037 0.82 HTR1A (0.41) PARP1IKBKETBK1HTR1AKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129396-B2 2-[1H-benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. (US) 2012-03-06 US disclosed
US-8129396-B2 2-[1H-benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. (US) 2012-03-06 US disclosed
US-20100081653-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. 2010-04-01 US disclosed
US-20100081653-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. 2010-04-01 US disclosed
WO-2010036873-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. (US) 2010-04-01 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 (1 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-20100081653-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors MAP3K2, MAP4K2, MAP3K12 PARP1 974/4885RORC 3955/4885NR1H3 4572/4885

“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.