Compound Detail

CHEMBL89445

TERPYRIDINE

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c1ccc(-c2cccc(-c3ccccn3)n2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89445
Name	TERPYRIDINE
Phase	Preclinical
Structure Type	MOL
InChI Key	DRGAZIDRYFYHIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

233.3

MW (Da)

3.21

ALogP

HBA

HBD

38.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H11N3
MW	233.27
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-0.76

Activity Summary

EC50 21 meas. best 7.41

IC50 18 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.41	7.11	39.2	2
SK-OV-3 CHEMBL614925	IC50	7.1	7.1	80.0	1
A2780 CHEMBL614004	IC50	6.9	6.67	125.0	2
No relevant target CHEMBL2362975	IC50	6.82	6.81	150.0	2
SK-MEL-2 CHEMBL614917	IC50	6.75	6.75	180.0	1
HCT-15 CHEMBL612263	IC50	6.64	6.64	230.0	1
A549 CHEMBL392	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	EC50	6.46	5.7383	349.0	6
Unchecked CHEMBL612545	IC50	6.32	5.4463	483.2	8
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.28	6.28	521.0	1
BJ CHEMBL614358	EC50	5.37	5.21	4315.0	3
C-C chemokine receptor type 8 CHEMBL4596	EC50	5.31	5.305	4900.0	2
Intestinal-type alkaline phosphatase CHEMBL5573	EC50	4.78	4.78	16800.0	1
C-C chemokine receptor type 5 CHEMBL274	IC50	4.6	4.6	25000.0	2
Alkaline phosphatase, germ cell type CHEMBL3402	EC50	4.57	4.57	27100.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.56	4.56	27500.0	1
C-C chemokine receptor type 5 CHEMBL274	EC50	4.54	4.52	29000.0	2
C-C chemokine receptor type 1 CHEMBL2413	EC50	4.2	4.195	63095.7	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	39.2	nM	7.41	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
SK-OV-3	IC50	=	80.0	nM	7.1	Cytotoxicity against human SK-OV3 cells after 48 hrs	17673337
A2780	IC50	=	125.0	nM	6.9	cytotoxic activity toward A2780 ovarian human cell line sensitive (S) to cisplat...	11000008
No relevant target	IC50	=	150.0	nM	6.82	Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay	22957890
Plasmodium falciparum	EC50	=	154.5	nM	6.81	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
No relevant target	IC50	=	158.49	nM	6.8	Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay	22957890
SK-MEL-2	IC50	=	180.0	nM	6.75	Cytotoxicity against human SK-MEL-2 cells after 48 hrs	17673337
HCT-15	IC50	=	230.0	nM	6.64	Cytotoxicity against human HCT15 cells after 48 hrs	17673337
A549	IC50	=	250.0	nM	6.6	Cytotoxicity against human A549 cells after 48 hrs	17673337
Unchecked	EC50	=	349.0	nM	6.46	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
A2780	IC50	=	360.0	nM	6.44	cytotoxic activity toward A2780 ovarian human cell line resistant (R) to cisplat...	11000008
Unchecked	EC50	=	450.0	nM	6.35	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	483.18	nM	6.32	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	504.0	nM	6.3	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
ATP-dependent molecular chaperone HSP82	EC50	=	521.0	nM	6.28	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	716.0	nM	6.14	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	EC50	=	1324.0	nM	5.88	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	IC50	=	1610.0	nM	5.79	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	2540.0	nM	5.59	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	EC50	=	4140.0	nM	5.38	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-

Literature References

PubMed	DOI	Target Context	# Activities
22957890	10.1021/jm301121j	C-C chemokine receptor type 5	9
22957890	10.1021/jm301121j	C-C chemokine receptor type 1	7
22957890	10.1021/jm301121j	C-C chemokine receptor type 8	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
16987659	10.1016/j.bmcl.2006.08.115	ScN2a	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
11000008	10.1021/jm990492u	A2780	2
22957890	10.1021/jm301121j	No relevant target	2
11551772	10.1016/s0960-894x(01)00531-5	HCT-15	1
11551772	10.1016/s0960-894x(01)00531-5	SK-MEL-2	1
16987659	10.1016/j.bmcl.2006.08.115	Unchecked	1
16987659	10.1016/j.bmcl.2006.08.115	ADMET	1
17673337	10.1016/j.ejmech.2007.05.002	A549	1
11551772	10.1016/s0960-894x(01)00531-5	HT-29	1
11551772	10.1016/s0960-894x(01)00531-5	PC-3	1
17673337	10.1016/j.ejmech.2007.05.002	HCT-15	1
20485427	10.1038/nature09107	HepG2	1
11551772	10.1016/s0960-894x(01)00531-5	RPTEC	1
11551772	10.1016/s0960-894x(01)00531-5	A498	1

Data from ChEMBL 36 via Core Engine