SCHEMBL21114014

SCHEMBL21114014

CCCn1nc(-c2ccc(OCCCCCCNC)cc2F)c2ccc(Br)cc21

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 3/20 0.41
PDE2A O00408 4/20 0.38
LSS P48449 4/20 0.37
L3MBTL1 Q9Y468 2/20 0.35
HASPIN Q8TF76 1/20 0.32
RORC P51449 1/20 0.32
PDK2 Q15119 1/20 0.32
MAPT P10636 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
DGAT1 O75907 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
EGFR P00533 1/20 0.31
KDR P35968 1/20 0.31

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
SCHEMBL21163135 0.93 ESR1 (0.39) ESR1PDE2ALSSL3MBTL1HASPIN
SCHEMBL21114187 0.89 LSS (0.47) ESR1PDE2ALSSL3MBTL1HASPIN
SCHEMBL21114086 0.87 ESR1 (0.40) ESR1PDE2ALSSRORCMEN1
SCHEMBL21113916 0.85 LSS (0.44) ESR1PDE2ALSSL3MBTL1HASPIN
SCHEMBL21113961 0.83 LSS (0.41) PDE2ALSSL3MBTL1HASPINPDK2
SCHEMBL21114084 0.83 LSS (0.44) ESR1PDE2ALSSRORCMAPT
SCHEMBL21114027 0.82 LSS (0.42) ESR1PDE2ALSSRORCPDK2
SCHEMBL21114064 0.81 LSS (0.45) ESR1PDE2ALSSRORCMAPT
SCHEMBL21114030 0.81 LSS (0.43) ESR1PDE2ALSSHASPINPDK2
SCHEMBL21113924 0.80 LSS (0.41) ESR1PDE2ALSSRORCPDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2019136314-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS THE CURATORS OF THE UNIVERSITY OF MISSOURI (US) 2019-07-11 WO disclosed
US-20190210973-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2019-07-11 US disclosed
US-20190210973-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2019-07-11 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 (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-20190210973-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS CFTR, SLC26A4, SERPINB1 ESR1 4783/4885PDE2A 106/4885LSS 438/4885

“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.