SCHEMBL22017686

SCHEMBL22017686

CC(C)N1C(=O)Nc2ncccc2C1O

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.37
TNKS2 Q9H2K2 3/20 0.35
NPC1 O15118 2/20 0.34
IDH1 O75874 4/20 0.33
P2RX3 P56373 5/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
CYP1A2 P05177 1/20 0.33
GAA P10253 1/20 0.32
KDM4E B2RXH2 1/20 0.32
HSD17B10 Q99714 1/20 0.32
PKM P14618 1/20 0.32
RAB9A P51151 1/20 0.32

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
SCHEMBL9197462 0.69 GSK3B (0.47) GSK3BTNKS2NPC1SMN1; SMN2CYP1A2
SCHEMBL11914645 0.69 GSK3B (0.47) GSK3BTNKS2NPC1IDH1SMN1; SMN2
SCHEMBL12510427 0.66 GSK3B (0.56) GSK3BTNKS2NPC1SMN1; SMN2CYP1A2
SCHEMBL19411558 0.66 GSK3B (0.48) GSK3BTNKS2SMN1; SMN2CYP1A2
SCHEMBL1104593 0.65 GSK3B (0.33) GSK3BTNKS2IDH1GAA
SCHEMBL4471060 0.65 MEN1 (0.51) NPC1SMN1; SMN2GAAKDM4EHSD17B10
SCHEMBL8645020 0.65 GSK3B (0.43) GSK3BTNKS2NPC1SMN1; SMN2CYP1A2
SCHEMBL828557 0.64 IDH1 (0.43) IDH1
SCHEMBL14030338 0.63 GSK3B (0.47) GSK3BTNKS2NPC1IDH1SMN1; SMN2
SCHEMBL14048223 0.63 GSK3B (0.51) GSK3BTNKS2NPC1SMN1; SMN2CYP1A2

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-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin GILEAD SCIENCES, INC. (US) 2022-01-18 US disclosed
US-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. 2020-05-21 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-20200155563-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 GSK3B 259/4885TNKS2 2983/4885NPC1 1334/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 GSK3B 259/4885TNKS2 2983/4885NPC1 1334/4885

“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.