SCHEMBL21390899

SCHEMBL21390899

Brc1ccccc1-c1ccc(-c2cccc(-c3ccccc3)c2)nc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD17B1 P14061 2/20 0.53
HSD17B2 P37059 2/20 0.53
MAPK1 P28482 2/20 0.48
ALDH1A1 P00352 1/20 0.48
KMO O15229 2/20 0.41
NFKB1 P19838 2/20 0.40
RAB9A P51151 2/20 0.40
NFKB2 Q00653 2/20 0.40
RELA Q04206 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
NPC1 O15118 1/20 0.40
LDHA P00338 1/20 0.39
HPGDS O60760 2/20 0.39
MCL1 Q07820 1/20 0.39
USP7 Q93009 1/20 0.38
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
TP53 P04637 1/20 0.36
MAPT P10636 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL21142186 1.00 HSD17B1 (0.53) HSD17B1HSD17B2MAPK1ALDH1A1KMO
SCHEMBL19933811 0.95 HSD17B1 (0.53) HSD17B1HSD17B2MAPK1ALDH1A1NFKB1
SCHEMBL18015263 0.89 MAPK1 (0.57) HSD17B1HSD17B2MAPK1ALDH1A1NFKB1
SCHEMBL19833695 0.87 ALDH1A1 (0.46) HSD17B1HSD17B2MAPK1ALDH1A1NFKB1
SCHEMBL18015479 0.87 HSD17B1 (0.59) HSD17B1HSD17B2KMONFKB1RAB9A
SCHEMBL19933600 0.86 ALDH1A1 (0.52) HSD17B1HSD17B2MAPK1ALDH1A1LDHA
SCHEMBL23239870 0.85 HSD17B1 (0.57) HSD17B1HSD17B2KMOLDHAHPGDS
SCHEMBL19794434 0.85 HSD17B1 (0.57) HSD17B1HSD17B2KMOLDHAHPGDS
SCHEMBL23956290 0.85 HSD17B1 (0.57) HSD17B1HSD17B2KMOLDHAHPGDS
SCHEMBL23239937 0.85 KDM1A (0.47) HSD17B1HSD17B2MAPK1ALDH1A1KMO

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 HSD17B1 4561/4885HSD17B2 4525/4885MAPK1 4348/4885
US-11917903-B2 Metal complexes NCLN, BICRA, AP3M1 HSD17B1 4561/4885HSD17B2 4525/4885MAPK1 4348/4885

“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.