Compound Detail

CHEMBL70590

BORRELIDIN

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C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70590
Name	BORRELIDIN
Phase	Preclinical
Structure Type	MOL
InChI Key	OJCKRNPLOZHAOU-UGKRXNSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.64

ALogP

HBA

HBD

127.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 9.3

Ki 2 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	9.3	9.3	0.5	1
Plasmodium falciparum CHEMBL364	IC50	8.72	8.72	1.9	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.7	7.7	20.0	1
threonine--tRNA ligase CHEMBL5465377	IC50	7.37	7.37	43.0	1
NCI-N87 CHEMBL614197	IC50	7.3	7.3	50.0	1
threonine--tRNA ligase CHEMBL5465377	Ki	6.8	6.8	160.0	1
MDA-MB-361 CHEMBL614129	IC50	6.38	6.38	420.0	1
HT-29 CHEMBL384	IC50	6.04	6.04	920.0	1
Threonyl-tRNA synthase CHEMBL2366435	IC50	5.1	5.1	8000.0	1
Threonyl-tRNA synthase CHEMBL2366435	Ki	5.0	5.0	10000.0	1
Saccharomyces cerevisiae CHEMBL361	IC50	4.64	4.64	23000.0	1
Cyclin-dependent kinase 1 CHEMBL5213	IC50	4.62	4.62	24000.0	1

Parameter	Value	Units	Species
KA	2.552	10'5/M	Phytophthora sojae

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	0.5	nM	9.3	Growth inhibition in HUVEC	16962775
Plasmodium falciparum	IC50	=	1.9	nM	8.72	Antimalarial activity against drug-resistant asynchronous culture of Plasmodium ...	-
NON-PROTEIN TARGET	IC50	=	20.0	nM	7.7	Antiproliferative activity against NCI60 cell line	16962775
threonine--tRNA ligase	IC50	=	43.0	nM	7.37	Inhibition of Plasmodium falciparum Threonyl tRNA synthetase	38229753
NCI-N87	IC50	=	50.0	nM	7.3	Growth inhibition of human NCI-N87 cells	25393949
threonine--tRNA ligase	Ki	=	160.0	nM	6.8	Inhibition of Plasmodium falciparum Threonyl tRNA synthetase expressed in Escher...	38229753
MDA-MB-361	IC50	=	420.0	nM	6.38	Growth inhibition of human MDA-MB-361 cells	25393949
HT-29	IC50	=	920.0	nM	6.04	Growth inhibition of human HT-29 cells	25393949
Threonyl-tRNA synthase	IC50	=	8000.0	nM	5.1	Inhibition of C-terminal His6-tagged Phytophthora sojae race 1 recombinant ThrRS...	22967236
Threonyl-tRNA synthase	Ki	=	10000.0	nM	5.0	Inhibition of C-terminal His6-tagged Phytophthora sojae race 1 recombinant ThrRS...	22967236
Saccharomyces cerevisiae	IC50	=	23000.0	nM	4.64	Ability to inhibit cell proliferation of Saccharomyces cerevisiae strain BY4741	12798341
Cyclin-dependent kinase 1	IC50	=	24000.0	nM	4.62	Inhibition of cyclin-dependent kinase activity of Cdc28p/CDK2p in Saccharomyces ...	12798341

PubMed	DOI	Target Context	# Activities
26617965	10.1021/acsmedchemlett.5b00133	Threonine--tRNA ligase 1, cytoplasmic	59
22242825	10.1021/jf2044982	Phytophthora sojae	25
22967236	10.1021/jf302857x	Threonyl-tRNA synthase	16
16962775	10.1016/j.bmcl.2006.08.073	NON-PROTEIN TARGET	6
16962775	10.1016/j.bmcl.2006.08.073	HUVEC	5
26617965	10.1021/acsmedchemlett.5b00133	MEF	5
22967236	10.1021/jf302857x	Phytophthora sojae	5
30442507	10.1016/j.bmc.2018.11.005	Unchecked	3
38229753	10.1021/acsmedchemlett.3c00403	threonine--tRNA ligase	2
26617965	10.1021/acsmedchemlett.5b00133	UMSCC1	2
23499502	10.1016/j.bmcl.2013.02.075	Unchecked	2
23499502	10.1016/j.bmcl.2013.02.075	Plasmodium falciparum	2
12798341	10.1016/s0960-894x(03)00406-2	Saccharomyces cerevisiae	2
16962775	10.1016/j.bmcl.2006.08.073	DU-145	1
16962775	10.1016/j.bmcl.2006.08.073	A498	1
12798341	10.1016/s0960-894x(03)00406-2	Cyclin-dependent kinase 1	1
21392992	10.1016/j.bmcl.2011.02.042	L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase	1
16962775	10.1016/j.bmcl.2006.08.073	MCF7	1
22242825	10.1021/jf2044982	Glycine max	1
16962775	10.1016/j.bmcl.2006.08.073	NCI-H460	1

Data from ChEMBL 36 via Core Engine