Compound Detail

CHEMBL235195

TAXODIONE

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CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235195
Name	TAXODIONE
Phase	Preclinical
Structure Type	MOL
InChI Key	FNNZMRSRVYUVQT-AZUAARDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

4.31

ALogP

HBA

HBD

54.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	IC50	5.8	5.8	1600.0	1
MOLT-3 CHEMBL614176	IC50	5.75	5.75	1800.0	1
HT-29 CHEMBL384	IC50	5.6	5.6	2500.0	1
U-937 CHEMBL612794	IC50	5.52	5.52	3000.0	1
HL-60 CHEMBL383	IC50	5.32	5.32	4800.0	1
Histone acetyltransferase p300 CHEMBL3784	IC50	5.31	5.31	4850.0	2
SK-MEL-1 CHEMBL614916	IC50	5.02	5.02	9600.0	1
Leishmania amazonensis CHEMBL612877	IC50	4.84	4.84	14300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	IC50	=	1600.0	nM	5.8	Antileishmanial activity against Leishmania donovani LV82 promastigotes expressi...	26905523
MOLT-3	IC50	=	1800.0	nM	5.75	Cytotoxicity against human MOLT3 cells after 72 hrs by MTT assay	23865778
HT-29	IC50	=	2500.0	nM	5.6	Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay	26905523
U-937	IC50	=	3000.0	nM	5.52	Cytotoxicity against human U937 cells after 72 hrs by MTT assay	23865778
HL-60	IC50	=	4800.0	nM	5.32	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	23865778
Histone acetyltransferase p300	IC50	=	4850.0	nM	5.31	Inhibition of P300 (unknown origin)	31195169
Histone acetyltransferase p300	IC50	=	4850.0	nM	5.31	Inhibition of N-terminal His/GST-tagged human p300 HAT (965 to 1810 residues) ex...	33045661
SK-MEL-1	IC50	=	9600.0	nM	5.02	Cytotoxicity against human SK-MEL-1 cells after 72 hrs by MTT assay	23865778
Leishmania amazonensis	IC50	=	14300.0	nM	4.84	Antileishmanial activity against transgenic Leishmania amazonensis amastigotes i...	26905523

PubMed	DOI	Target Context	# Activities
26905523	10.1021/acs.jnatprod.5b01131	Unchecked	2
17869103	10.1016/j.bmcl.2007.08.012	Tubulin	1
23865778	10.1021/np400172k	SK-MEL-1	1
23865778	10.1021/np400172k	HL-60	1
23865778	10.1021/np400172k	U-937	1
23865778	10.1021/np400172k	MOLT-3	1
23865778	10.1021/np400172k	MCF7	1
26905523	10.1021/acs.jnatprod.5b01131	Leishmania donovani	1
26905523	10.1021/acs.jnatprod.5b01131	HT-29	1
26905523	10.1021/acs.jnatprod.5b01131	Leishmania amazonensis	1
31195169	10.1016/j.ejmech.2019.05.078	Histone acetyltransferase p300	1
33045661	10.1016/j.ejmech.2020.112861	Histone acetyltransferase p300	1

Data from ChEMBL 36 via Core Engine