Bufalin

Bufalin

SCHEMBL12756993

CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATP1A1 P05023 6/20 1.00
ATP1B1 P05026 6/20 1.00
ATP1A3 P13637 6/20 1.00
ATP1B2 P14415 6/20 1.00
ATP1A2 P50993 6/20 1.00
ATP1B3 P54709 6/20 1.00
FXYD2 P54710 6/20 1.00
ATP1A4 Q13733 6/20 1.00
CYP3A4 P08684 3/20 1.00
CYP3A5 P20815 2/20 1.00
AR P10275 1/20 1.00
ZFP91 Q96JP5 1/20 1.00
CYP3A7 P24462 1/20 0.73
STAT3 P40763 1/20 0.68
RAB9A P51151 4/20 0.63
NPC1 O15118 3/20 0.63
PAX8 Q06710 2/20 0.63
ATP12A P54707 2/20 0.63
TP53 P04637 2/20 0.63
LMNA P02545 1/20 0.63

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
Bufalin SCHEMBL16628184 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL19415190 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL14477877 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL165666 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL20127236 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL23382204 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL15864888 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL21083171 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL21129737 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2
Bufalin SCHEMBL8257006 1.00 ATP1A1 (1.00) ATP1A1ATP1B1ATP1A3ATP1B2ATP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3453713-B1 BUFADIENOLIDE COMPOUNDS SUBSTITUTED IN POSITION 3 BY AN AMINE GROUP FOR USE IN THE TREATMENT OF CANCER NEUPHARMA INC (US) 2021-09-08 EP disclosed
US-10624883-B2 Pulmonary hypertension preventative or therapeutic agent containing component exhibiting selenoprotein P activity-inhibiting effect TOHOKU UNIVERSITY (JP) 2020-04-21 US disclosed
US-20190183882-A1 PULMONARY HYPERTENSION PREVENTATIVE OR THERAPEUTIC AGENT CONTAINING COMPONENT EXHIBITING SELENOPROTEIN P ACTIVITY-INHIBITING EFFECT TOHOKU UNIVERSITY (JP) 2019-06-20 US disclosed
EP-3453713-A1 BUFADIENOLIDE COMPOUNDS SUBSTITUTED IN POSITION 3 BY AN AMINE GROUP FOR USE IN THE TREATMENT OF CANCER Neupharma, Inc. (US) 2019-03-13 EP disclosed
EP-2852285-B1 BUFADIENOLIDE COMPOUNDS SUBSTITUTED IN POSITION 3 BY A HETEROCYCLIC AMINE FOR USE IN THE TREATMENT OF CANCER NEUPHARMA INC (US) 2018-08-08 EP disclosed
EP-3296313-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS Suzhou Neupharma Co., Ltd (CN) 2018-03-21 EP disclosed
US-9572826-B2 Compositions for the treatment of hair loss BOURAS ELIAS (GB) 2017-02-21 US disclosed
US-9572826-B2 Compositions for the treatment of hair loss BOURAS ELIAS (GB) 2017-02-21 US disclosed
US-20110076328-A1 COMPOSITIONS FOR THE TREATMENT OF HAIR LOSS BOURAS ELIAS 2011-03-31 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 (3 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-20190183882-A1 PULMONARY HYPERTENSION PREVENTATIVE OR THERAPEUTIC AGENT CONTAINING COMPONENT EXHIBITING SELENOPROTEIN P ACTIVITY-INHIBITING EFFECT SELENOI, GPX1, SCLY ATP1A1 677/4885ATP1B1 900/4885ATP1A3 724/4885
US-10624883-B2 Pulmonary hypertension preventative or therapeutic agent containing component exhibiting selenoprotein P activity-inhibiting effect SELENOI, GPX1, SCLY ATP1A1 677/4885ATP1B1 900/4885ATP1A3 724/4885
US-20110076328-A1 COMPOSITIONS FOR THE TREATMENT OF HAIR LOSS PSAP, GLA, GUSB ATP1A1 1597/4885ATP1B1 974/4885ATP1A3 934/4885

“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.