Compound Detail

CHEMBL415879

PHENANTHROLINE

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c1cnc2c(c1)ccc1cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL415879
Name	PHENANTHROLINE
Phase	Preclinical
Structure Type	MOL
InChI Key	DGEZNRSVGBDHLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

180.2

MW (Da)

2.78

ALogP

HBA

HBD

25.8

PSA (Å²)

0.50

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	C12H8N2
MW	180.21
Aromatic Rings	3
Heavy Atoms	14
NP-Likeness	-0.52

Activity Summary

IC50 46 meas. best 5.96

EC50 19 meas. best 5.5

Ki 2 meas. best 5.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	5.96	5.93	1100.0	2
A2780 CHEMBL614004	IC50	5.56	5.5	2730.0	2
Unchecked CHEMBL612545	EC50	5.5	5.1763	3140.0	8
C-C chemokine receptor type 8 CHEMBL4596	EC50	5.41	5.405	3900.0	2
Collagenase 3 CHEMBL280	IC50	5.4	5.4	4000.0	3
C-C chemokine receptor type 5 CHEMBL274	EC50	5.31	5.305	4900.0	2
BJ CHEMBL614358	EC50	5.3	5.17	5031.0	4
Mycolicibacterium smegmatis CHEMBL613088	IC50	5.3	4.9733	4990.0	6
C-C chemokine receptor type 1 CHEMBL2413	EC50	5.23	5.215	5900.0	2
Unchecked CHEMBL612545	Ki	5.14	5.14	7300.0	1
Danio rerio CHEMBL613963	IC50	5.12	5.12	7510.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.05	5.05	9000.0	3
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.02	5.02	9590.0	1
Neutrophil collagenase CHEMBL4588	IC50	5.0	4.69	10000.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	4.98	4.98	10463.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.91	4.91	12300.0	1
Unchecked CHEMBL612545	IC50	4.61	4.4538	24530.0	8
Exodeoxyribonuclease V CHEMBL2095232	IC50	4.52	4.52	30473.0	1
C-C chemokine receptor type 5 CHEMBL274	IC50	4.3	4.29	50118.7	2
72 kDa type IV collagenase CHEMBL333	IC50	4.16	4.16	70000.0	3
Class B carbapenemase VIM-13 CHEMBL1287600	IC50	4.16	4.16	69300.0	1
Beta-lactamase VIM-1 CHEMBL1287601	IC50	4.14	4.14	73000.0	1
C-C chemokine receptor type 1 CHEMBL2413	IC50	4.13	4.115	74000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	1100.0	nM	5.96	Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay	22957890
No relevant target	IC50	=	1258.93	nM	5.9	Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay	22957890
A2780	IC50	=	2730.0	nM	5.56	cytotoxic activity toward A2780 ovarian human cell line resistant (R) to cisplat...	11000008
Unchecked	EC50	=	3140.0	nM	5.5	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
A2780	IC50	=	3660.0	nM	5.44	cytotoxic activity toward A2780 ovarian human cell line sensitive (S) to cisplat...	11000008
Unchecked	EC50	=	3800.0	nM	5.42	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
C-C chemokine receptor type 8	EC50	=	3900.0	nM	5.41	Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP...	22957890
Collagenase 3	IC50	=	4000.0	nM	5.4	In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag...	-
Collagenase 3	IC50	=	4000.0	nM	5.4	Inhibition Assay: Table 10: The efficacy of MMP-2 inhibition was as follows: com...	-
Collagenase 3	IC50	=	4000.0	nM	5.4	Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu...	-
C-C chemokine receptor type 8	EC50	=	3981.07	nM	5.4	Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP...	22957890
C-C chemokine receptor type 5	EC50	=	4900.0	nM	5.31	Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime...	22957890
Mycolicibacterium smegmatis	IC50	=	4990.0	nM	5.3	Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit...	19786608
Mycolicibacterium smegmatis	IC50	=	4990.0	nM	5.3	Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit...	19786608
C-C chemokine receptor type 5	EC50	=	5011.87	nM	5.3	Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime...	22957890
BJ	EC50	=	5031.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	5662.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Mycolicibacterium smegmatis	IC50	=	5760.0	nM	5.24	Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li...	19786608
Mycolicibacterium smegmatis	IC50	=	5760.0	nM	5.24	Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li...	19786608
C-C chemokine receptor type 1	EC50	=	5900.0	nM	5.23	Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime...	22957890

Literature References

PubMed	DOI	Target Context	# Activities
19786608	10.1128/aac.00803-09	Mycolicibacterium smegmatis	12
22957890	10.1021/jm301121j	C-C chemokine receptor type 5	6
22957890	10.1021/jm301121j	C-C chemokine receptor type 1	6
22957890	10.1021/jm301121j	C-C chemokine receptor type 8	3
34666274	10.1016/j.bmc.2021.116467	Toxoplasma gondii	3
34865870	10.1016/j.ejmech.2021.113975	Unchecked	3
11000008	10.1021/jm990492u	A2780	2
20606071	10.1128/aac.00620-10	Unchecked	2
22957890	10.1021/jm301121j	No relevant target	2
16987659	10.1016/j.bmcl.2006.08.115	ScN2a	2
23731014	10.1021/np400320r	Unchecked	2
18205294	10.1021/jm7013259	Pseudomonas aeruginosa	1
17470648	10.1128/aac.00083-07	Unchecked	1
19896385	10.1016/j.bmc.2009.09.055	Nucleic Acid	1
19921787	10.1021/np9005794	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	1
18644957	10.1128/aac.00465-08	Beta-lactamase VIM-1	1
18205294	10.1021/jm7013259	Escherichia coli	1
16987659	10.1016/j.bmcl.2006.08.115	Unchecked	1
34666274	10.1016/j.bmc.2021.116467	ADMET	1
1619617	10.1021/jm00091a009	Unchecked	1

Data from ChEMBL 36 via Core Engine