SCHEMBL22021730

SCHEMBL22021730

CC(C)(C)OC(=O)[C@H](CCCCNC(=S)CCc1ccc(I)cc1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ TLR2 O60603 5/20 0.41
▸ TLR1 Q15399 1/20 0.41
▸ KMT2A Q03164 3/20 0.41
▸ MDM2 Q00987 2/20 0.36
▸ KLK7 P49862 1/20 0.36
▸ KLK5 Q9Y337 1/20 0.36
▸ SIRT2 Q8IXJ6 3/20 0.36
▸ SIRT1 Q96EB6 3/20 0.36
▸ SIRT3 Q9NTG7 1/20 0.35
▸ MEN1 O00255 2/20 0.35
▸ NPSR1 Q6W5P4 2/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ PAX8 Q06710 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ ALB P02768 2/20 0.35

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
SCHEMBL29521888 0.92 ALB (0.44) TLR2TLR1KMT2AMDM2KLK7
SCHEMBL21963478 0.90 MDM2 (0.42) TLR2TLR1MDM2SIRT2SIRT1
SCHEMBL21963477 0.90 MDM2 (0.42) TLR2TLR1MDM2SIRT2SIRT1
SCHEMBL22021494 0.90 MDM2 (0.44) TLR2TLR1KMT2AMDM2SIRT2
SCHEMBL22022022 0.89 TLR2 (0.41) TLR2TLR1SIRT2SIRT1SIRT3
SCHEMBL29521884 0.86 TLR2 (0.41) TLR2TLR1MDM2SIRT2ALB
SCHEMBL29521438 0.85 KLK7 (0.49) TLR2TLR1KMT2AKLK7KLK5
SCHEMBL24193187 0.84 MDM2 (0.42) TLR2TLR1KMT2AMDM2
SCHEMBL31298693 0.84 ALB (0.48) TLR2TLR1ALB
SCHEMBL24192954 0.83 ALB (0.42) KMT2ASIRT2SIRT1SIRT3MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020102348-A1 THIOAMIDE-CONTAINING COMPOSITIONS AND METHODS OF USE THEREOF DIMAGNO STEPHEN (US) 2020-05-22 — — WO disclosed
Send feedback