SCHEMBL22017689

SCHEMBL22017689

CC(C)N1C(=O)N(C)c2cnccc2C1O

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 2/20 0.45
ADORA2A P29274 2/20 0.45
ADORA1 P30542 1/20 0.36
CACNA1G O43497 1/20 0.33
CACNA1H O95180 1/20 0.33
CACNA1I Q9P0X4 1/20 0.33
CYP17A1 P05093 11/20 0.33
BRD4 O60885 2/20 0.32
KDM4E B2RXH2 1/20 0.32
MAPT P10636 1/20 0.32
ALDH1A1 P00352 1/20 0.31
CACNA1B Q00975 1/20 0.31
FEN1 P39748 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
SCHEMBL23029073 0.77 ADORA3 (0.45) ADORA3ADORA2AADORA1CYP17A1FEN1
SCHEMBL17374041 0.68 BRD4 (0.51) ADORA3ADORA2ABRD4
SCHEMBL23424250 0.59 BRD4 (0.33) BRD4ALDH1A1
SCHEMBL21019405 0.58 MEN1 (0.38) KDM4EALDH1A1
SCHEMBL22017686 0.58 GSK3B (0.37) KDM4E
SCHEMBL23424316 0.58 CHRNB4 (0.33) BRD4
SCHEMBL4471060 0.57 MEN1 (0.51) KDM4EALDH1A1
SCHEMBL29348229 0.57 CYP3A4 (0.36) ADORA3ADORA2AKDM4EMAPTALDH1A1
SCHEMBL20182601 0.57 ADORA3 (0.38) ADORA3ADORA2AADORA1BRD4KDM4E
SCHEMBL13014911 0.56 ADORA3 (0.37) ADORA3ADORA2AADORA1

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 ADORA3 2207/4885ADORA2A 2997/4885ADORA1 1692/4885
US-11224600-B2 Compounds for inhibition of alpha 4 beta 7 integrin ITGB7, ITGB4, ITGA4 ADORA3 2207/4885ADORA2A 2997/4885ADORA1 1692/4885

“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.