SCHEMBL12309145

SCHEMBL12309145

CCC1=C(C)CC([C@@H](C)C2CCC3C4C[C@H]5O[C@]56[C@H](O)C=CC(=O)[C@]6(C)C4CC[C@@]32C)OC1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NFKB1 P19838 17/20 1.00
NFKB2 Q00653 17/20 1.00
RELA Q04206 17/20 1.00
NPC1 O15118 1/20 0.88
POLB P06746 1/20 0.88
MAPT P10636 1/20 0.88
HTT P42858 1/20 0.88
RAB9A P51151 1/20 0.88
NPSR1 Q6W5P4 1/20 0.88
CLPX O76031 1/20 0.81
VCP P55072 1/20 0.81
GLS O94925 1/20 0.47

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
Withaferin A SCHEMBL12309137 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL157208 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL29398581 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL11950371 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL17807718 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL24075907 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL20136632 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL18372363 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL30782710 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL12309163 0.94 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB

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-20170066797-A1 WITHAFERIN A ANALOGS AND USES THEREOF WHITEHEAD INSTITUTE FOR BIOMEDICAL RESEARCH (US) 2017-03-09 US disclosed
US-20110230551-A1 WITHAFERIN A ANALOGS AND USES THEREOF WHITEHEAD INSTITUTE FOR BIOMEDICAL RESEARCH 2011-09-22 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-20170066797-A1 WITHAFERIN A ANALOGS AND USES THEREOF CYP51A1, HASPIN, NFATC1 NFKB1 676/4885NFKB2 754/4885RELA 4064/4885
US-20110230551-A1 WITHAFERIN A ANALOGS AND USES THEREOF CYP51A1, HASPIN, NFATC1 NFKB1 676/4885NFKB2 754/4885RELA 4064/4885

“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.