SCHEMBL21172131

SCHEMBL21172131

N=C(N)NCCNC(=S)OCc1cnc2ccccc2c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.46
KDM4E B2RXH2 2/20 0.41
KMT2A Q03164 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
MEN1 O00255 1/20 0.41
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
PKM P14618 1/20 0.41
RAB9A P51151 1/20 0.41
TGM2 P21980 3/20 0.38
CYP1A2 P05177 1/20 0.37
ADORA2A P29274 1/20 0.36
KDM1A O60341 1/20 0.35
MAOA P21397 1/20 0.35
MAOB P27338 1/20 0.35
HDAC3 O15379 2/20 0.34
HDAC1 Q13547 2/20 0.34
HDAC2 Q92769 2/20 0.34
HDAC4 P56524 1/20 0.34
HDAC7 Q8WUI4 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
SCHEMBL21533701 0.86 TGM2 (0.43) NPSR1KDM4EKMT2ASMN1; SMN2TGM2
SCHEMBL21171896 0.82 NPSR1 (0.40) NPSR1KDM4EKMT2ASMN1; SMN2MEN1
SCHEMBL21172160 0.82 IDO1 (0.44) NPSR1KMT2AMEN1MAPTRAB9A
SCHEMBL21171890 0.81 KDM4E (0.41) NPSR1KDM4EKMT2ASMN1; SMN2MEN1
SCHEMBL21533659 0.81 ALDH1A1 (0.48) NPSR1KDM4EKMT2ASMN1; SMN2MEN1
SCHEMBL21172134 0.80 HDAC3 (0.39) KDM4EKMT2ASMN1; SMN2TGM2CYP1A2
SCHEMBL21171743 0.79 HDAC3 (0.47) NPSR1KDM4EKMT2ASMN1; SMN2MEN1
SCHEMBL24487057 0.79 TGM2 (0.43) NPSR1KDM4EKMT2ASMN1; SMN2RAB9A
SCHEMBL24487059 0.79 TGM2 (0.40) NPSR1KDM4EKMT2ASMN1; SMN2RAB9A
SCHEMBL21171721 0.79 RAB9A (0.42) NPSR1KDM4EKMT2ASMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11353461-B2 Methods of enhancing MS detection of tagged glycans WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 US disclosed
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals WATERS TECHNOLOGIES CORPORATION (US) 2021-07-13 US disclosed
US-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS WATERS TECHNOLOGIES CORPORATION (US) 2019-10-31 US disclosed
US-20190219587-A1 METHODS OF ENHANCING MS DETECTION OF TAGGED GLYCANS WATERS TECHNOLOGIES CORPORATION 2019-07-18 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 (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-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS FUT5, FUT6, OGT NPSR1 584/4885KDM4E 3466/4885KMT2A 2258/4885
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals FUT5, FUT6, OGT NPSR1 584/4885KDM4E 3466/4885KMT2A 2258/4885

“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.