Compound Detail

CHEMBL54804

PRISTIMERIN

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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL54804
Name	PRISTIMERIN
Phase	Preclinical
Structure Type	MOL
InChI Key	JFACETXYABVHFD-WXPPGMDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

464.6

MW (Da)

6.79

ALogP

HBA

HBD

63.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C30H40O4
MW	464.65
Aromatic Rings	0
Heavy Atoms	34
NP-Likeness	3.20

Activity Summary

IC50 30 meas. best 7.25

Ki 3 meas. best 5.51

Kd 1 meas. best 6.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	7.25	7.25	56.0	1
Caspase-1 CHEMBL4801	IC50	7.25	7.25	56.0	1
Monoglyceride lipase CHEMBL3321	IC50	7.03	7.03	93.0	1
Giardia intestinalis CHEMBL612652	IC50	6.96	6.96	110.0	1
HL-60 CHEMBL383	IC50	6.7	6.7	200.0	1
HeLa CHEMBL399	IC50	6.5	5.985	320.0	2
MCF7 CHEMBL387	IC50	6.4	6.0075	400.0	4
SGC-7901 CHEMBL614909	IC50	6.2	6.2	630.0	1
HepG2 CHEMBL395	IC50	6.11	6.11	780.0	1
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	800.0	1
MCF-10A CHEMBL614321	IC50	6.1	6.1	800.0	1
KB CHEMBL398	IC50	6.05	6.05	900.0	1
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	Kd	6.02	6.02	960.0	1
A549 CHEMBL392	IC50	5.99	5.8433	1030.0	3
Bel-7402 CHEMBL614279	IC50	5.94	5.8	1160.0	2
Unchecked CHEMBL612545	IC50	5.92	5.51	1202.0	2
SW982 CHEMBL2366238	IC50	5.89	5.89	1280.0	1
Monoacylglycerol lipase ABHD6 CHEMBL2189127	IC50	5.89	5.89	1300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.85	5.8267	1400.0	3
Replicase polyprotein 1ab CHEMBL5118	Ki	5.51	5.51	3100.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	5.26	5.26	5500.0	1
Unchecked CHEMBL612545	Ki	5.1	5.1	8000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	Ki	5.0	5.0	10000.0	1
RPMI-8226 CHEMBL614882	IC50	4.78	4.78	16600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	IC50	=	56.0	nM	7.25	Inhibition of Interleukin-1beta-converting enzyme (unknown origin)	37857145
ADMET	IC50	=	56.0	nM	7.25	Inhibitory activity against LPS-stimulated 1L-1beta release by cultured human mo...	9873452
Monoglyceride lipase	IC50	=	93.0	nM	7.03	Inhibition of recombinant rat MAGL by LC-MS analysis	33766770
Giardia intestinalis	IC50	=	110.0	nM	6.96	Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 trophozoites aft...	17385912
HL-60	IC50	=	200.0	nM	6.7	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	21090801
HeLa	IC50	=	320.0	nM	6.5	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
MCF7	IC50	=	400.0	nM	6.4	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	21090801
SGC-7901	IC50	=	630.0	nM	6.2	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	780.0	nM	6.11	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
MDA-MB-231	IC50	=	800.0	nM	6.1	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34170694
MCF-10A	IC50	=	800.0	nM	6.1	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	39106494
MCF7	IC50	=	870.0	nM	6.06	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23395966
KB	IC50	=	900.0	nM	6.05	Antiproliferative activity against human KB cells assessed as inhibition of cell...	34170694
MCF7	IC50	=	900.0	nM	6.05	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34170694
Nuclear receptor subfamily 4immunitygroup A member 1	Kd	=	960.0	nM	6.02	Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 59...	31132532
A549	IC50	=	1030.0	nM	5.99	Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34170694
Bel-7402	IC50	=	1160.0	nM	5.94	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
Unchecked	IC50	=	1202.0	nM	5.92	Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr...	32822186
Monoacylglycerol lipase ABHD6	IC50	=	1300.0	nM	5.89	Inhibition of ABHD6 (unknown origin)	32371333

Literature References

PubMed	DOI	Target Context	# Activities
10637057	10.1021/jf990008w	Cydia pomonella	18
39106494	10.1021/acs.jnatprod.4c00373	MCF7	6
21090801	10.1021/np100517u	HL-60	4
21090801	10.1021/np100517u	MCF7	4
27647369	10.1016/j.bmc.2016.08.070	NON-PROTEIN TARGET	3
32822186	10.1021/acs.jnatprod.0c00067	Unchecked	3
14640511	10.1021/np030241v	NON-PROTEIN TARGET	2
20167482	10.1016/j.bmcl.2010.01.152	Replicase polyprotein 1ab	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
14640511	10.1021/np030241v	1A9/ptx-10	2
14640511	10.1021/np030241v	1A9	2
9644053	10.1021/np9704157	Plasmodium falciparum	2
14640511	10.1021/np030241v	PC-3	1
14640511	10.1021/np030241v	KB	1
14640511	10.1021/np030241v	MCF7	1
39106494	10.1021/acs.jnatprod.4c00373	ADMET	1
9644053	10.1021/np9704157	HT-29	1
7714534	10.1021/np50114a009	KB	1
18164197	10.1016/j.bmcl.2007.12.016	RPMI-8226	1
18164197	10.1016/j.bmcl.2007.12.016	Unchecked	1

Data from ChEMBL 36 via Core Engine