SCHEMBL21856971

SCHEMBL21856971

Nc1cc(-c2ccccc2)ccc1-c1nnn[nH]1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.42
MAPT P10636 4/20 0.42
MEN1 O00255 4/20 0.42
KMT2A Q03164 4/20 0.42
ALDH1A1 P00352 3/20 0.42
GAA P10253 3/20 0.42
LMNA P02545 3/20 0.42
HPGD P15428 2/20 0.42
HSD17B10 Q99714 2/20 0.42
HTT P42858 2/20 0.42
USP2 O75604 1/20 0.42
HSP90AA1 P07900 1/20 0.42
ALOX15 P16050 1/20 0.42
ALOX12 P18054 1/20 0.42
JAK2 O60674 2/20 0.41
NPC1 O15118 3/20 0.36
RAB9A P51151 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
THRB P10828 2/20 0.36
AURKA O14965 1/20 0.36

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
SCHEMBL13404775 0.88 JAK2 (0.41) KDM4EMAPTMEN1KMT2AALDH1A1
SCHEMBL6775919 0.87 DHFR (0.42) KDM4EMAPTALDH1A1HPGDNPC1
SCHEMBL6775760 0.84 MEN1 (0.45) MAPTMEN1ALDH1A1HTTJAK2
SCHEMBL6777326 0.82 KIF11 (0.44)
SCHEMBL6771385 0.81 MKNK1 (0.44) IKBKB
SCHEMBL6781654 0.80 MCL1 (0.37) KDM4EMAPTMEN1KMT2AALDH1A1
SCHEMBL12822242 0.80 GP6 (0.36) KDM4EMAPTMEN1KMT2AALDH1A1
SCHEMBL6775625 0.80 MAPT (0.50) MAPTMEN1KMT2AALDH1A1GAA
SCHEMBL6781482 0.80 CHEK1 (0.40) ALDH1A1LMNAHSD17B10USP2GSK3B
SCHEMBL6777111 0.80 KCNH2 (0.51) BACE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230047816-A1 PFKFB3 INHIBITORS AND THEIR USES GERO PTE. LTD. (SG) 2023-02-16 US disclosed
WO-2020080979-A1 PFKFB3 INHIBITORS AND THEIR USES GERO DISCOVERY LIMITED LIABILITY COMPANY (RU) 2020-04-23 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-20230047816-A1 PFKFB3 INHIBITORS AND THEIR USES PFKFB3, PFKFB4, PFKFB1 KDM4E 916/4885MAPT 845/4885MEN1 3253/4885

“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.