Compound Detail

CHEMBL1242973

BUTYROLACTONE I

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COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242973
Name	BUTYROLACTONE I
Phase	Preclinical
Structure Type	MOL
InChI Key	NGOLMNWQNHWEKU-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

3.59

ALogP

HBA

HBD

113.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 17 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.11	5.8367	77.0	3
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.22	6.22	600.0	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.22	6.22	600.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	5.82	5.82	1500.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.82	5.82	1500.0	1
Plasmodium falciparum CHEMBL364	IC50	4.93	4.9267	11700.0	3
Protein kinase Pfmrk CHEMBL4090	IC50	4.03	4.03	94000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	77.0	nM	7.11	Inhibition of human recombinant CDK5/p25	18271552
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of starfish oocyte CDK1/cyclin B	18271552
Cyclin-dependent kinase 1/cyclin B1	IC50	=	600.0	nM	6.22	Inhibition of Cyclin-dependent kinase 1-cyclin B1	11063609
Cyclin-dependent kinase 1/cyclin B1	IC50	=	600.0	nM	6.22	Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P...	20638755
Cyclin-dependent kinase 1	IC50	=	600.0	nM	6.22	Inhibition of CDK1	16584130
Cyclin-dependent kinase 2/cyclin E	IC50	=	1500.0	nM	5.82	Inhibition of Cyclin-dependent kinase 2-cyclin E	11063609
Cyclin-dependent kinase 2	IC50	=	1500.0	nM	5.82	Inhibition of CDK2	16584130
Plasmodium falciparum	IC50	=	11700.0	nM	4.93	Inhibitory activity against Plasmodium falciparum W2	12930149
Plasmodium falciparum	IC50	=	11700.0	nM	4.93	Inhibitory activity against Plasmodium falciparum D6	12930149
Plasmodium falciparum	IC50	=	12000.0	nM	4.92	Antimicrobial activity against Plasmodium falciparum	20185316
Unchecked	IC50	=	94000.0	nM	4.03	Inhibition of Mitogen-activated protein kinase	11063609
Protein kinase Pfmrk	IC50	=	94000.0	nM	4.03	Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinas...	12930149

PubMed	DOI	Target Context	# Activities
18271552	10.1021/np070341r	Unchecked	3
11063609	10.1021/jm000231g	Unchecked	2
12930149	10.1021/jm0300983	Plasmodium falciparum	2
18271552	10.1021/np070341r	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
22360613	10.1021/np200866z	MCF7	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 1	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 2	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 4	1
20638755	10.1016/j.ejmech.2010.06.034	Cyclin-dependent kinase 1/cyclin B1	1
20185316	10.1016/j.bmc.2010.01.068	Plasmodium falciparum	1
18271552	10.1021/np070341r	HeLa	1
18271552	10.1021/np070341r	K562	1
18271552	10.1021/np070341r	L929	1
11063609	10.1021/jm000231g	Cyclin-dependent kinase 1/cyclin B1	1
18271552	10.1021/np070341r	Glycogen synthase kinase-3	1
12930149	10.1021/jm0300983	Protein kinase Pfmrk	1
11063609	10.1021/jm000231g	Epidermal growth factor receptor	1
11063609	10.1021/jm000231g	Protein kinase C (PKC)	1
11063609	10.1021/jm000231g	Cyclin-dependent kinase 4/cyclin D1	1
11063609	10.1021/jm000231g	Cyclin-dependent kinase 2/cyclin E	1

Data from ChEMBL 36 via Core Engine