SCHEMBL21390792

SCHEMBL21390792

Brc1ccccc1-c1cnc(-c2ccccc2)nc1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.61
ALDH1A1 P00352 1/20 0.61
NFKB1 P19838 3/20 0.59
RAB9A P51151 3/20 0.59
NFKB2 Q00653 3/20 0.59
RELA Q04206 3/20 0.59
SMN1; SMN2 Q16637 3/20 0.59
NPC1 O15118 2/20 0.59
TP53 P04637 1/20 0.51
MAPT P10636 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
NR1H2 P55055 1/20 0.50
NR1H3 Q13133 1/20 0.50
HPGDS O60760 11/20 0.49

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
SCHEMBL20068644 0.92 MAPK1 (0.56) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL9942331 0.85 NPC1 (0.73) MAPK1NFKB1RAB9ANFKB2RELA
SCHEMBL19794465 0.79 NPC1 (0.64) MAPK1NFKB1RAB9ANFKB2RELA
SCHEMBL115115 0.78 ALDH1A1 (1.00) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL30451936 0.78 ALDH1A1 (1.00) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL23239880 0.78 MAPK1 (0.58) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL29237525 0.78 MAPK1 (0.71) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL15916322 0.78 ALDH1A1 (0.52) MAPK1ALDH1A1
SCHEMBL24809560 0.78 ALDH1A1 (0.52) MAPK1ALDH1A1NFKB1RAB9ANFKB2
SCHEMBL18015263 0.77 MAPK1 (0.57) MAPK1ALDH1A1NFKB1RAB9ANFKB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11917903-B2 Metal complexes UDC IRELAND LIMITED (IE) 2024-02-27 US disclosed
US-11917903-B2 Metal complexes UDC IRELAND LIMITED (IE) 2024-02-27 US disclosed
US-20210111345-A1 METAL COMPLEXES UDC IRELAND LIMITED (IE) 2021-04-15 US disclosed
WO-2019179909-A1 METAL COMPLEXES MERCK PATENT GMBH (DE) 2019-09-26 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 (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-20210111345-A1 METAL COMPLEXES NCLN, BICRA, AP3M1 MAPK1 4348/4885ALDH1A1 4579/4885NFKB1 835/4885
US-11917903-B2 Metal complexes NCLN, BICRA, AP3M1 MAPK1 4348/4885ALDH1A1 4579/4885NFKB1 835/4885

“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.