SCHEMBL21875441

SCHEMBL21875441

O=C(O)c1cc(Cc2ccc(-n3cccn3)cc2)cn2ccnc12

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARG P37231 2/20 0.40
PPARA Q07869 2/20 0.40
CHRM1 P11229 12/20 0.39
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
MAPK1 P28482 1/20 0.39
LMNA P02545 1/20 0.39
TOP1 P11387 1/20 0.39
KLKB1 P03952 1/20 0.39
KLK1 P06870 1/20 0.39
DRD2 P14416 1/20 0.37
DRD4 P21917 1/20 0.37
DRD3 P35462 1/20 0.37

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
SCHEMBL21875407 0.87 MAPT (0.41) CHRM1KLKB1KLK1
SCHEMBL21959838 0.85 KDM4E (0.40) PPARGPPARACHRM1KDM4EALDH1A1
SCHEMBL21875438 0.81 CHRM1 (0.62) CHRM1
SCHEMBL21875484 0.80 CHRM1 (0.63) CHRM1
SCHEMBL21875445 0.78 CHRM1 (0.65) CHRM1
SCHEMBL21929477 0.76 CHRM1 (0.47) PPARGPPARACHRM1KDM4EALDH1A1
Lithium Ion SCHEMBL21875490 0.74 KDM4E (0.39) CHRM1KDM4EALDH1A1MAPK1LMNA
SCHEMBL21875405 0.73 MAPT (0.40) CHRM1KDM4EALDH1A1MAPK1KLKB1
SCHEMBL30744848 0.73 XDH (0.40)
SCHEMBL28131929 0.72 HTT (0.58) PPARGPPARAKDM4EALDH1A1MAPK1

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-20200131180-A1 POSITIVE ALLOSTERIC MODULATORS OF THE MUSCARINIC ACETYLCHOLINE RECEPTOR M1 VANDERBILT UNIVERSITY 2020-04-30 US disclosed
US-20200131180-A1 POSITIVE ALLOSTERIC MODULATORS OF THE MUSCARINIC ACETYLCHOLINE RECEPTOR M1 VANDERBILT UNIVERSITY 2020-04-30 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 (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-20200131180-A1 POSITIVE ALLOSTERIC MODULATORS OF THE MUSCARINIC ACETYLCHOLINE RECEPTOR M1 CHRM1, CHRM2, CHRM4 PPARG 464/4885PPARA 883/4885CHRM1 1/4885

“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.