Withaferin A

Withaferin A

SCHEMBL20136632

CC1=C(CO)C(=O)O[C@@H](C(C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

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 1.00
POLB P06746 1/20 1.00
MAPT P10636 1/20 1.00
HTT P42858 1/20 1.00
RAB9A P51151 1/20 1.00
NPSR1 Q6W5P4 1/20 1.00
CLPX O76031 1/20 0.81
VCP P55072 1/20 0.81
RORA P35398 1/20 0.50

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 SCHEMBL12309163 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL29398581 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL30782710 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL12309137 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL17807718 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL24075907 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL11950371 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL157208 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
Withaferin A SCHEMBL18372363 1.00 NFKB1 (1.00) NFKB1NFKB2RELANPC1POLB
SCHEMBL12309145 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 63 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240199634-A1 CYCLIC COMPOUNDS AND METHODS OF USING SAME SCHRÖDINGER, INC. 2024-06-20 US disclosed
US-20240148732-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS SCHRÖDINGER, INC. 2024-05-09 US disclosed
US-11964988-B2 Fused heterocyclic compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2024-04-23 US disclosed
US-11963950-B2 Formulations of 6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile LOXO ONCOLOGY INC. (US) 2024-04-23 US disclosed
US-20240123016-A1 WITHANOLIDE-ENRICHED COMPOSITIONS AND METHODS OF USE THEREOF CAVALERI FRANCO (CA) 2024-04-18 US disclosed
US-20240082339-A1 WITHANOLIDE-ENRICHED COMPOSITIONS & METHODS OF USE THEREOF CAVALERI FRANCO (CA) 2024-03-14 US disclosed
WO-2024020534-A2 CYCLIC COMPOUNDS AND METHODS OF USING SAME SCHRÖDINGER, INC. (US) 2024-01-25 WO disclosed
EP-4308573-A1 CYCLIC COMPOUNDS AND METHODS OF USING SAME Schrödinger, Inc. (US) 2024-01-24 EP disclosed
US-20240018157-A1 CYCLIC COMPOUNDS AND METHODS OF USING SAME SCHRÖDINGER, INC. 2024-01-18 US disclosed
US-11851434-B2 Substituted pyrazolo[1,5-A]pyrazine compounds as ret kinase inhibitors ARRAY BIOPHARMA INC. (US) 2023-12-26 US disclosed
US-10172845-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2019-01-08 US disclosed
US-10172851-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2019-01-08 US disclosed
US-10144734-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2018-12-04 US disclosed
US-10137124-B2 Substituted pyrazolo[1,5-a]pyridine compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2018-11-27 US disclosed
US-10112942-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors ARRAY BIOPHARMA INC. (US) 2018-10-30 US disclosed
US-20180133200-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS ARRAY BIOPHARMA INC. 2018-05-17 US disclosed
US-20180133213-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS ARRAY BIOPHARMA INC. 2018-05-17 US disclosed
US-20180134703-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS ARRAY BIOPHARMA INC. 2018-05-17 US disclosed
US-20180133207-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS ARRAY BIOPHARMA INC. 2018-05-17 US disclosed
US-20180134702-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS ARRAY BIOPHARMA INC. 2018-05-17 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 (18 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-20240148732-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS MALT1, LITAF, IL2 NFKB1 543/4885NFKB2 990/4885RELA 1328/4885
US-20240123016-A1 WITHANOLIDE-ENRICHED COMPOSITIONS AND METHODS OF USE THEREOF EBP, NFE2L2, HMOX1 NFKB1 206/4885NFKB2 51/4885RELA 179/4885
US-20180134702-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-11963950-B2 Formulations of 6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile RET, ALK, BRAF NFKB1 2001/4885NFKB2 2416/4885RELA 4096/4885
US-10144734-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors RET, BRAF, RAF1 NFKB1 1862/4885NFKB2 2573/4885RELA 3889/4885
US-10112942-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-11851434-B2 Substituted pyrazolo[1,5-A]pyrazine compounds as ret kinase inhibitors RET, BRAF, ROR1 NFKB1 2460/4885NFKB2 3553/4885RELA 4501/4885
US-20240199634-A1 CYCLIC COMPOUNDS AND METHODS OF USING SAME PLK1, DCK, CSNK1A1 NFKB1 1285/4885NFKB2 1329/4885RELA 2496/4885
US-11964988-B2 Fused heterocyclic compounds as RET kinase inhibitors RET, ROR1, FRK NFKB1 2995/4885NFKB2 3039/4885RELA 3399/4885
US-20180133200-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-10172845-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors RET, BRAF, RAF1 NFKB1 1862/4885NFKB2 2573/4885RELA 3889/4885
US-20240082339-A1 WITHANOLIDE-ENRICHED COMPOSITIONS & METHODS OF USE THEREOF EBP, HMOX1, KEAP1 NFKB1 18/4885NFKB2 4/4885RELA 123/4885
US-20180133207-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS RET, BRAF, RAF1 NFKB1 1862/4885NFKB2 2573/4885RELA 3889/4885
US-10137124-B2 Substituted pyrazolo[1,5-a]pyridine compounds as RET kinase inhibitors RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-10172851-B2 Substituted pyrazolo[1,5-A]pyridine compounds as RET kinase inhibitors RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-20180134703-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS RET, BRAF, RAF1 NFKB1 1862/4885NFKB2 2573/4885RELA 3889/4885
US-20180133213-A1 SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS RET, ROR1, BRAF NFKB1 2544/4885NFKB2 3317/4885RELA 4327/4885
US-20240018157-A1 CYCLIC COMPOUNDS AND METHODS OF USING SAME MALT1, FKBP1B, FKBP1A NFKB1 475/4885NFKB2 745/4885RELA 3247/4885

“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.