SCHEMBL20175897

SCHEMBL20175897

CCCCCCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTPN11 Q06124 5/20 0.45
NR5A1 Q13285 1/20 0.42
TP53 P04637 1/20 0.41
TSHR P16473 1/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
NPC1 O15118 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GAA P10253 1/20 0.41
MAPT P10636 1/20 0.41
RAB9A P51151 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
PLA2G4B P0C869 1/20 0.41
CNR2 P34972 5/20 0.40
CNR1 P21554 3/20 0.40
PDK2 Q15119 1/20 0.40

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
SCHEMBL20175900 1.00 PTPN11 (0.45) PTPN11NR5A1TP53TSHRMEN1
SCHEMBL20175901 0.97 MEN1 (0.43) PTPN11TSHRMEN1KMT2ANPC1
SCHEMBL18189632 0.92 KDM4E (0.36) PTPN11MEN1KMT2ANPC1ALDH1A1
SCHEMBL18189644 0.92 PDK2 (0.39) PTPN11PDK2
SCHEMBL18189634 0.92 KDM4E (0.36) PTPN11MEN1KMT2ANPC1ALDH1A1
SCHEMBL18189636 0.92 PDK2 (0.39) PTPN11PDK2
SCHEMBL18189583 0.91 PDK2 (0.44) CNR2CNR1PDK2
SCHEMBL18189626 0.91 PDK2 (0.44) CNR2CNR1PDK2
SCHEMBL18189554 0.90 PDE3B (0.37)
SCHEMBL18189552 0.90 PDE3B (0.37)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180140581-A1 METABOLICALLY PROGRAMMED METAL CHELATORS AND USES THEREOF UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2018-05-24 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-20180140581-A1 METABOLICALLY PROGRAMMED METAL CHELATORS AND USES THEREOF FECH, SLC19A1, SLC40A1 PTPN11 4644/4885NR5A1 2054/4885TP53 2356/4885

“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.