SCHEMBL21398044

SCHEMBL21398044

CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)cc(-c5cccc(-c6cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)c6)c5-c5cnc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HSD17B1 P14061 3/20 0.39
HSD17B2 P37059 3/20 0.39
NPC1 O15118 2/20 0.34
NFKB1 P19838 2/20 0.34
RAB9A P51151 2/20 0.34
NFKB2 Q00653 2/20 0.34
RELA Q04206 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
RARB P10826 3/20 0.33
RARG P13631 2/20 0.33
RXRA P19793 1/20 0.33
PDK2 Q15119 1/20 0.32
HPGDS O60760 6/20 0.32
LDHA P00338 1/20 0.32
RARA P10276 2/20 0.32
BAZ2B Q9UIF8 1/20 0.32
ALOX5AP P20292 2/20 0.31
FEN1 P39748 2/20 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
SCHEMBL21398043 0.97 HSD17B1 (0.37) HSD17B1HSD17B2NPC1NFKB1RAB9A
SCHEMBL19794430 0.88 HSD17B1 (0.43) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL19794429 0.88 HSD17B1 (0.43) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL19794369 0.87 HSD17B1 (0.43) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL21397962 0.84 NPC1 (0.44) HSD17B1HSD17B2NPC1NFKB1RAB9A
SCHEMBL19834635 0.83 HSD17B1 (0.38) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL21020849 0.82 HSD17B1 (0.38) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL19794463 0.82 HSD17B1 (0.38) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL18015605 0.82 HSD17B1 (0.38) HSD17B1HSD17B2RARBRARGRXRA
SCHEMBL19833588 0.82 HSD17B1 (0.38) HSD17B1HSD17B2RARBRARGRXRA

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-11136343-B2 Binuclear metal complexes for use as emitters in organic electroluminescent devices MERCK PATENT GMBH (DE) 2021-10-05 US disclosed
US-20190292210-A1 BINUCLEAR METAL COMPLEXES FOR USE AS EMITTERS IN ORGANIC ELECTROLUMINESCENT DEVICES MERCK PATENT GMBH (DE) 2019-09-26 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-20190292210-A1 BINUCLEAR METAL COMPLEXES FOR USE AS EMITTERS IN ORGANIC ELECTROLUMINESCENT DEVICES AP2M1, MCU, AP3M1 HSD17B1 4437/4885HSD17B2 4293/4885NPC1 3230/4885
US-11136343-B2 Binuclear metal complexes for use as emitters in organic electroluminescent devices AP2M1, MCU, AP3M1 HSD17B1 4437/4885HSD17B2 4293/4885NPC1 3230/4885

“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.