Compound Detail

CHEMBL397591

OROIDIN

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Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL397591
Name	OROIDIN
Phase	Preclinical
Structure Type	MOL
InChI Key	QKJAXHBFQSBDAR-OWOJBTEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

389.1

MW (Da)

2.29

ALogP

HBA

HBD

99.6

PSA (Å²)

0.65

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	C11H11Br2N5O
MW	389.05
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	0.98

Activity Summary

IC50 35 meas. best 6.09

Ki 2 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Enoyl-acyl-carrier protein reductase CHEMBL4150	Ki	6.4	6.25	400.0	2
Potassium voltage-gated channel subfamily A member 3 CHEMBL4248	IC50	6.09	6.09	820.0	1
5'-nucleotidase CHEMBL5957	IC50	5.8	5.8	1600.0	1
Potassium voltage-gated channel subfamily A member 4 CHEMBL4205	IC50	5.68	5.68	2100.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	5.6	5.6	2500.0	1
Pseudomonas sp. CHEMBL612502	IC50	5.41	4.94	3900.0	3
Potassium voltage-gated channel subfamily A member 3 CHEMBL4633	IC50	5.33	5.33	4700.0	1
Potassium voltage-gated channel subfamily A member 6 CHEMBL5279	IC50	5.31	5.31	4900.0	1
Pseudomonas aeruginosa CHEMBL348	IC50	5.29	5.29	5100.0	1
Potassium voltage-gated channel subfamily A member 4 CHEMBL5583	IC50	5.24	5.24	5700.0	1
Lysinibacillus CHEMBL4630682	IC50	5.11	4.61	7700.0	2
Kocuria CHEMBL4630683	IC50	5.0	4.645	10000.0	2
Unchecked CHEMBL612545	IC50	4.89	4.795	13000.0	2
Potassium voltage-gated channel subfamily A member 5 CHEMBL4306	IC50	4.8	4.8	16000.0	1
Potassium voltage-gated channel subfamily A member 2 CHEMBL2086	IC50	4.7	4.7	20000.0	1
Sporosarcina sp. NB90 CHEMBL4630675	IC50	4.51	4.51	31000.0	1
Bacillus sp. CHEMBL614956	IC50	4.41	4.41	39000.0	1
Pseudomonas sp. NB86 CHEMBL4630685	IC50	4.24	4.24	57000.0	1
Staphylococcus aureus CHEMBL352	IC50	4.11	4.11	77300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Enoyl-acyl-carrier protein reductase	Ki	=	400.0	nM	6.4	Inhibition of Plasmodium falciparum FabI in presence of variable crotonyl-coA le...	17765547
Enoyl-acyl-carrier protein reductase	Ki	=	800.0	nM	6.1	Inhibition of Plasmodium falciparum FabI in presence of variable NADH levels	17765547
Potassium voltage-gated channel subfamily A member 3	IC50	=	820.0	nM	6.09	Inhibition of rat Kv1.3 expressed in Xenopus laevis oocytes at -90 mV holding po...	28802123
5'-nucleotidase	IC50	=	1600.0	nM	5.8	Inhibition of human N-terminal Ecto-5'-nucleotidase	33588288
Potassium voltage-gated channel subfamily A member 4	IC50	=	2100.0	nM	5.68	Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by ...	28802123
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	2500.0	nM	5.6	Inhibition of MEK1 phosphorylation by activated human recombinant Raf	11784156
Pseudomonas sp.	IC50	=	3900.0	nM	5.41	Antibiofilm activity against Pseudomonas sp. isolate ISP2_Ab assessed as inhibit...	32072810
Potassium voltage-gated channel subfamily A member 3	IC50	=	4700.0	nM	5.33	Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by ...	28802123
Potassium voltage-gated channel subfamily A member 6	IC50	=	4900.0	nM	5.31	Inhibition of human Kv1.6 expressed in CHO cells at -80 mV holding potential by ...	28802123
Pseudomonas aeruginosa	IC50	=	5100.0	nM	5.29	Antibiofilm activity against Pseudomonas aeruginosa PAO1 assessed as inhibition ...	32072810
Potassium voltage-gated channel subfamily A member 4	IC50	=	5700.0	nM	5.24	Inhibition of rat Kv1.4 expressed in Xenopus laevis oocytes at -90 mV holding po...	28802123
Lysinibacillus	IC50	=	7700.0	nM	5.11	Antibiofilm activity against Lysinibacillus isolate Eys09 assessed as inhibition...	32072810
Pseudomonas sp.	IC50	=	10000.0	nM	5.0	Antibiofilm activity against Pseudomonas sp. isolate ISP2_A10pp assessed as inhi...	32072810
Kocuria	IC50	=	10000.0	nM	5.0	Antibiofilm activity against Kocuria isolate Eys10 assessed as inhibition of bio...	32072810
Unchecked	IC50	=	13000.0	nM	4.89	Inhibition of Pdr5p-dependent UTPase activity in Saccharomyces cerevisiae AD1245...	21207971
Potassium voltage-gated channel subfamily A member 5	IC50	=	16000.0	nM	4.8	Inhibition of human Kv1.5 expressed in CHO cells at -80 mV holding potential by ...	28802123
Unchecked	IC50	=	20000.0	nM	4.7	Inhibition of Pdr5p-dependent ATPase activity in Saccharomyces cerevisiae AD1245...	21207971
Potassium voltage-gated channel subfamily A member 2	IC50	=	20000.0	nM	4.7	Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by ...	28802123
Sporosarcina sp. NB90	IC50	=	31000.0	nM	4.51	Growth inhibition of Sporosarcina sp. NB90 after 24 hrs	32072810
Bacillus sp.	IC50	=	39000.0	nM	4.41	Growth inhibition of Bacillus sp. isolate ISP2_A_B after 24 hrs	32072810

Literature References

PubMed	DOI	Target Context	# Activities
24508308	10.1016/j.bmc.2014.01.021	NON-PROTEIN TARGET	12
27876320	10.1016/j.bmcl.2016.11.018	Staphylococcus aureus	9
32072810	10.1021/acs.jnatprod.9b00863	Pseudomonas sp.	6
21207971	10.1021/np1006247	Unchecked	5
-	10.1016/S0960-894X(97)00415-0	ADMET	4
28802123	10.1016/j.ejmech.2017.08.015	Potassium voltage-gated channel subfamily A member 4	3
27876320	10.1016/j.bmcl.2016.11.018	Acinetobacter baumannii	3
17765547	10.1016/j.bmc.2007.07.032	Enoyl-acyl-carrier protein reductase	3
28802123	10.1016/j.ejmech.2017.08.015	Potassium voltage-gated channel subfamily A member 6	3
28802123	10.1016/j.ejmech.2017.08.015	Potassium voltage-gated channel subfamily A member 3	3
26872204	10.1021/acs.jnatprod.5b00265	ADMET	2
19719234	10.1021/jm900378s	Pseudomonas aeruginosa	2
24508308	10.1016/j.bmc.2014.01.021	HT-29	2
24508308	10.1016/j.bmc.2014.01.021	SW480	2
26872204	10.1021/acs.jnatprod.5b00265	MCF7	2
24508308	10.1016/j.bmc.2014.01.021	MCF7	2
24508308	10.1016/j.bmc.2014.01.021	DU-145	2
26872204	10.1021/acs.jnatprod.5b00265	Staphylococcus aureus	2
26872204	10.1021/acs.jnatprod.5b00265	NON-PROTEIN TARGET	2
27876320	10.1016/j.bmcl.2016.11.018	Pseudomonas aeruginosa	2

Data from ChEMBL 36 via Core Engine