SCHEMBL21177941

SCHEMBL21177941

Cn1ccc(N[C@H]2CC[C@@H](Oc3cc(N4CCOCC4)cc4ncncc34)CC2)n1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TBK1 Q9UHD2 3/20 0.39
IKBKE Q14164 2/20 0.39
IRAK4 Q9NWZ3 4/20 0.38
MAPK10 P53779 2/20 0.38
PRKDC P78527 5/20 0.35
SYK P43405 1/20 0.35
TTK P33981 1/20 0.34
EHMT2 Q96KQ7 1/20 0.34
EHMT1 Q9H9B1 1/20 0.34
KCNH2 Q12809 3/20 0.34
CCNC P24863 1/20 0.34
CDK8 P49336 1/20 0.34

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
SCHEMBL21177940 1.00 TBK1 (0.39) TBK1IKBKEIRAK4MAPK10PRKDC
SCHEMBL22635848 0.84 IRAK4 (0.38) TBK1IKBKEIRAK4PRKDCSYK
SCHEMBL21187357 0.84 IRAK4 (0.38) TBK1IKBKEIRAK4PRKDCSYK
SCHEMBL21187294 0.84 TBK1 (0.39) TBK1IKBKEIRAK4EHMT2EHMT1
SCHEMBL21179460 0.84 TBK1 (0.39) TBK1IKBKEIRAK4EHMT2EHMT1
SCHEMBL22651998 0.84 PRKDC (0.38) TBK1IRAK4PRKDCKCNH2CCNC
SCHEMBL17750585 0.83 TBK1 (0.42) TBK1IKBKEMAPK10SYKTTK
SCHEMBL21182358 0.83 HRH4 (0.43) TBK1IKBKEIRAK4EHMT2EHMT1
SCHEMBL21178253 0.82 CCNC (0.37) TBK1IKBKEIRAK4PRKDCSYK
SCHEMBL21187290 0.82 CCNC (0.37) TBK1IKBKEIRAK4PRKDCSYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12005127-B2 DNA-PK inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2024-06-11 US disclosed
EP-3740480-B1 DNA-PK INHIBITORS VERTEX PHARMA (US) 2024-03-06 EP disclosed
EP-3740480-A1 DNA-PK INHIBITORS Vertex Pharmaceuticals Incorporated (US) 2020-11-25 EP disclosed
US-20200353101-A1 DNA-PK INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2020-11-12 US disclosed
US-20200353101-A1 DNA-PK INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2020-11-12 US disclosed
CN-111757876-A DNA-PK inhibitors 沃泰克斯药物股份有限公司 2020-10-09 CN disclosed
WO-2019143678-A1 DNA-PK INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-07-25 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-20200353101-A1 DNA-PK INHIBITORS POLK, DTYMK, DCK TBK1 475/4885IKBKE 490/4885IRAK4 1175/4885
US-12005127-B2 DNA-PK inhibitors POLK, DTYMK, DCK TBK1 475/4885IKBKE 490/4885IRAK4 1175/4885

“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.