Compound Detail

CHEMBL4174684

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N#C/C(=C\c1ccc(Br)cc1)n1nnc2ncccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4174684
Phase	Preclinical
Structure Type	MOL
InChI Key	PTWSEEDCPCEKJG-XYOKQWHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

326.2

MW (Da)

3.11

ALogP

HBA

HBD

67.4

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	C14H8BrN5
MW	326.16
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-1.25

Activity Summary

EC50 12 meas. best 6.19

Kd 2 meas. best 4.79

IC50 1 meas. best 4.76

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	EC50	6.19	6.19	650.0	1
CCRF-CEM CHEMBL382	EC50	6.12	6.12	760.0	1
DU-145 CHEMBL613508	EC50	6.01	6.01	980.0	1
A-427 CHEMBL614515	EC50	5.92	5.92	1200.0	1
5637 CHEMBL612565	EC50	5.72	5.72	1900.0	1
LCLC-103H cell line CHEMBL614066	EC50	5.68	5.68	2100.0	1
MCF7 CHEMBL387	EC50	5.15	5.15	7100.0	1
HL-60 CHEMBL383	EC50	4.91	4.91	12200.0	1
DAN-G CHEMBL614033	EC50	4.81	4.81	15400.0	1
Tubulin CHEMBL2095182	Kd	4.79	4.75	16400.0	2
Tubulin CHEMBL2095182	IC50	4.76	4.76	17200.0	1
Unchecked CHEMBL612545	EC50	4.69	4.48	20500.0	2
PBMC CHEMBL613107	EC50	4.57	4.57	26700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	EC50	=	650.0	nM	6.19	Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay	29055869
CCRF-CEM	EC50	=	760.0	nM	6.12	Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa...	29055869
DU-145	EC50	=	980.0	nM	6.01	Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay	29055869
A-427	EC50	=	1200.0	nM	5.92	Antiproliferative activity against human A427 cells after 96 hrs by MTT assay	29055869
5637	EC50	=	1900.0	nM	5.72	Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay	29055869
LCLC-103H cell line	EC50	=	2100.0	nM	5.68	Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass...	29055869
MCF7	EC50	=	7100.0	nM	5.15	Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay	29055869
HL-60	EC50	=	12200.0	nM	4.91	Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay	29055869
DAN-G	EC50	=	15400.0	nM	4.81	Antiproliferative activity against human DAN-G cells after 96 hrs by MTT assay	29055869
Tubulin	Kd	=	16400.0	nM	4.79	Binding affinity to tubulin (unknown origin) by ITC method	29055869
Tubulin	IC50	=	17200.0	nM	4.76	Inhibition of tubulin polymerization (unknown origin) preincubated for 10 mins f...	29055869
Tubulin	Kd	=	19600.0	nM	4.71	Binding affinity to tubulin (unknown origin) assessed as tryptophan fluorescence...	29055869
Unchecked	EC50	=	20500.0	nM	4.69	Antiproliferative activity against human pulmonary fibroblasts after 96 hrs by M...	29055869
PBMC	EC50	=	26700.0	nM	4.57	Antiproliferative activity against human PBMC after 96 hrs by MTT assay	29055869
Unchecked	EC50	=	54200.0	nM	4.27	Antiproliferative activity against human prostate epithelial cells after 96 hrs ...	29055869

Literature References

PubMed	DOI	Target Context	# Activities
29055869	10.1016/j.ejmech.2017.09.065	Unchecked	29
29055869	10.1016/j.ejmech.2017.09.065	Tubulin	7
29055869	10.1016/j.ejmech.2017.09.065	DU-145	2
29055869	10.1016/j.ejmech.2017.09.065	HeLa	1
29055869	10.1016/j.ejmech.2017.09.065	CCRF-CEM	1
29055869	10.1016/j.ejmech.2017.09.065	MCF7	1
29055869	10.1016/j.ejmech.2017.09.065	A-427	1
29055869	10.1016/j.ejmech.2017.09.065	LCLC-103H cell line	1
29055869	10.1016/j.ejmech.2017.09.065	DAN-G	1
29055869	10.1016/j.ejmech.2017.09.065	5637	1
29055869	10.1016/j.ejmech.2017.09.065	HL-60	1
29055869	10.1016/j.ejmech.2017.09.065	PBMC	1

Data from ChEMBL 36 via Core Engine