SCHEMBL22729628

SCHEMBL22729628

COC(=O)c1nn(C)c2c(C)cn(C)c(=O)c12

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 1/20 0.38
ALDH1A1 P00352 7/20 0.38
MAPT P10636 3/20 0.38
NPSR1 Q6W5P4 2/20 0.38
MAPK1 P28482 1/20 0.36
POLB P06746 1/20 0.35
KMT2A Q03164 1/20 0.35
ADORA2A P29274 1/20 0.34
ADORA2B P29275 1/20 0.34
LMNA P02545 2/20 0.34
TP53 P04637 2/20 0.34
TSHR P16473 1/20 0.34
SMN1; SMN2 Q16637 3/20 0.33
HPGD P15428 1/20 0.33
GAA P10253 1/20 0.33
KDM4E B2RXH2 3/20 0.33
L3MBTL1 Q9Y468 2/20 0.33
RAB9A P51151 1/20 0.33
CYP1A2 P05177 1/20 0.32
CYP2C9 P11712 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
Hydrochloric Acid SCHEMBL22729563 0.82 KDM4E (0.36) BRD4ALDH1A1MAPTMAPK1POLB
SCHEMBL22729485 0.75 BRD4 (0.39) BRD4ALDH1A1MAPTMAPK1POLB
SCHEMBL22729793 0.75 ALDH1A1 (0.55) ALDH1A1KMT2ALMNATSHRSMN1; SMN2
SCHEMBL22729430 0.72 BRD4 (0.31) BRD4
SCHEMBL4203564 0.68 MAPK1 (0.38) BRD4ALDH1A1MAPTNPSR1MAPK1
SCHEMBL22659694 0.66 NPSR1 (0.45) ALDH1A1MAPTNPSR1POLBKMT2A
SCHEMBL2210341 0.66 CNR2 (0.47) ALDH1A1MAPTNPSR1MAPK1POLB
SCHEMBL23562915 0.66 ELANE (0.39) ALDH1A1MAPTNPSR1POLBKMT2A
SCHEMBL21818831 0.65 NPSR1 (0.36) ALDH1A1NPSR1POLBKMT2ATP53
SCHEMBL31133308 0.65 NPSR1 (0.36) ALDH1A1NPSR1POLBKMT2ATP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11459325-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2022-10-04 US disclosed
US-20210087186-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-03-25 US disclosed
EP-3747885-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2020-12-09 EP 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-20210087186-A1 HETEROCYCLIC COMPOUND GBA1, GBA2, GALC BRD4 1170/4885ALDH1A1 2626/4885MAPT 356/4885
US-11459325-B2 Heterocyclic compound GBA1, GBA2, GALC BRD4 1201/4885ALDH1A1 2660/4885MAPT 364/4885

“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.