Compound Detail

CHEMBL39879

DIPYRIDYL

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c1ccc(-c2ccccn2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39879
Name	DIPYRIDYL
Phase	Preclinical
Structure Type	MOL
InChI Key	ROFVEXUMMXZLPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

156.2

MW (Da)

2.14

ALogP

HBA

HBD

25.8

PSA (Å²)

0.63

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	C10H8N2
MW	156.19
Aromatic Rings	2
Heavy Atoms	12
NP-Likeness	-0.87

Activity Summary

IC50 15 meas. best 5.3

EC50 11 meas. best 6.5

Ki 5 meas. best 6.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Methionine aminopeptidase 1 CHEMBL2474	EC50	6.5	6.5	320.0	1
Unchecked CHEMBL612545	Ki	6.41	5.7625	390.0	4
Deoxyhypusine hydroxylase CHEMBL4523441	IC50	5.3	5.3	5000.0	1
Unchecked CHEMBL612545	IC50	5.18	5.18	6670.0	1
HUVEC CHEMBL613979	EC50	5.0	5.0	10000.0	1
Plasmodium falciparum CHEMBL364	IC50	5.0	5.0	10000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.0	5.0	10000.0	1
C-C chemokine receptor type 5 CHEMBL274	EC50	4.72	4.71	19000.0	2
C-C chemokine receptor type 1 CHEMBL2413	EC50	4.5	4.485	31622.8	2
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	4.47	4.47	34200.0	1
C-C chemokine receptor type 8 CHEMBL4596	EC50	4.4	4.39	39810.7	2
SK-OV-3 CHEMBL614925	IC50	4.38	4.38	41300.0	1
Hypoxia-inducible factor 1-alpha CHEMBL4261	EC50	4.38	4.38	41350.0	1
No relevant target CHEMBL2362975	EC50	4.37	4.37	43000.0	1
A2780 CHEMBL614004	IC50	4.35	4.35	44800.0	1
No relevant target CHEMBL2362975	IC50	4.3	4.285	50118.7	2
CCRF-CEM CHEMBL382	IC50	4.29	4.25	51900.0	2
C-C chemokine receptor type 5 CHEMBL274	IC50	4.1	4.09	79432.8	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Methionine aminopeptidase 1	EC50	=	320.0	nM	6.5	Inhibition of human methionine aminopeptidase 1 in presence of Co2+	23634668
Unchecked	Ki	=	390.0	nM	6.41	Inhibition of human MetAp1a by Morrison method	33035924
Unchecked	Ki	=	2830.0	nM	5.55	Inhibition of Vibrio coralliilyticus MetAp1a by Morrison method	33035924
Unchecked	Ki	=	2840.0	nM	5.55	Inhibition of Vibrio cholerae MetAp1a by Morrison method	33035924
Unchecked	Ki	=	2910.0	nM	5.54	Inhibition of Vibrio parahaemolyticus MetAp1a by Morrison method	33035924
Deoxyhypusine hydroxylase	IC50	=	5000.0	nM	5.3	Inhibition of DOHH (unknown origin)	30684796
Unchecked	IC50	=	6670.0	nM	5.18	Inhibition of Enterococcus faecalis recombinant type 1 methionine aminopeptidase...	-
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
HUVEC	EC50	=	10000.0	nM	5.0	Antiproliferative activity against HUVEC after 30 hrs by [3H]-thymidine incorpor...	23634668
NON-PROTEIN TARGET	EC50	=	10000.0	nM	5.0	Antiproliferative activity against HDFa cells after 30 hrs by [3H]-thymidine inc...	23634668
C-C chemokine receptor type 5	EC50	=	19000.0	nM	4.72	Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime...	22957890
C-C chemokine receptor type 5	EC50	=	19952.62	nM	4.7	Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime...	22957890
C-C chemokine receptor type 1	EC50	=	31622.78	nM	4.5	Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime...	22957890
C-C chemokine receptor type 1	EC50	=	34000.0	nM	4.47	Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime...	22957890
Transmembrane prolyl 4-hydroxylase	IC50	=	34200.0	nM	4.47	Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-suc...	8254616
C-C chemokine receptor type 8	EC50	=	39810.72	nM	4.4	Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP...	22957890
Hypoxia-inducible factor 1-alpha	EC50	=	41350.0	nM	4.38	Stabilization of HIF-1alpha: The compounds were formulated with DMSO to form 30 ...	-
SK-OV-3	IC50	=	41300.0	nM	4.38	Inhibitory effect of Gold(III) complex, 2,2' bipy on growth of cisplatin-resista...	11931621
C-C chemokine receptor type 8	EC50	=	42000.0	nM	4.38	Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP...	22957890
No relevant target	EC50	=	43000.0	nM	4.37	Binding affinity to Fe(2) assessed as half maximal concentration required for bi...	26022078

Literature References

PubMed	DOI	Target Context	# Activities
17606680	10.1128/aac.01481-06	Escherichia coli	12
19223646	10.1128/aac.01087-08	Escherichia coli	9
22957890	10.1021/jm301121j	C-C chemokine receptor type 5	6
22957890	10.1021/jm301121j	C-C chemokine receptor type 1	6
23634668	10.1021/jm400227z	Methionine aminopeptidase 1	5
-	10.1039/C2MD20096A	Unchecked	4
33035924	10.1016/j.ejmech.2020.112883	Unchecked	4
22957890	10.1021/jm301121j	C-C chemokine receptor type 8	3
23634668	10.1021/jm400227z	NON-PROTEIN TARGET	3
22957890	10.1021/jm301121j	No relevant target	2
26022078	10.1016/j.bmc.2015.05.003	No relevant target	2
17606680	10.1128/aac.01481-06	Klebsiella aerogenes	2
11931621	10.1021/jm010997w	CCRF-CEM	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
11931621	10.1021/jm010997w	A2780	2
15139771	10.1021/jm031132g	Plasmodium falciparum	2
18205294	10.1021/jm7013259	Pseudomonas aeruginosa	1
18205294	10.1021/jm7013259	Staphylococcus aureus	1
8254616	10.1021/jm00076a014	Transmembrane prolyl 4-hydroxylase	1
1619617	10.1021/jm00091a009	Unchecked	1

Data from ChEMBL 36 via Core Engine