Compound Detail

CHEMBL265493

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Nc1ncc(Cc2ccccc2)c(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL265493
Phase	Preclinical
Structure Type	MOL
InChI Key	XHPZVBGIPQQTQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

200.2

MW (Da)

1.23

ALogP

HBA

HBD

77.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.18

IC50 6 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2329	IC50	6.8	5.2233	160.0	3
Dihydrofolate reductase CHEMBL1809	Ki	6.18	6.18	660.7	1
Dihydrofolate reductase CHEMBL4888	Ki	6.18	6.18	660.7	1
Dihydrofolate reductase CHEMBL1809	IC50	5.71	5.59	1949.8	2
Dihydrofolate reductase CHEMBL2902	Ki	5.2	5.2	6309.6	2
Dihydrofolate reductase CHEMBL2575	Ki	4.71	4.71	19498.5	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	160.0	nM	6.8	Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escher...	14695838
Dihydrofolate reductase	Ki	=	660.69	nM	6.18	Inhibitory activity against Escherichia coli dihydrofolate reductase	1899453
Dihydrofolate reductase	Ki	=	660.69	nM	6.18	Inhibition constant against binding of Escherichia coli dihydrofolate reductase	3290487
Dihydrofolate reductase	IC50	=	1949.84	nM	5.71	Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.	8941396
Dihydrofolate reductase	IC50	=	3388.44	nM	5.47	Inhibition of Escherichia coli dihydrofolate reductase	319234
Dihydrofolate reductase	Ki	=	6309.57	nM	5.2	Inhibition of Dihydrofolate reductase from Lactobacillus casei	9784101
Dihydrofolate reductase	Ki	=	6309.57	nM	5.2	Inhibitory activity against Lactobacillus casei dihydrofolate reductase	2502631
Dihydrofolate reductase	IC50	=	14770.0	nM	4.83	Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycoba...	14695838
Dihydrofolate reductase	Ki	=	19498.45	nM	4.71	Compound was evaluated for inhibitory activity against chicken dihydrofolate red...	1899453
Dihydrofolate reductase	Ki	=	19498.45	nM	4.71	Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)	9784101
Dihydrofolate reductase	Ki	=	19498.45	nM	4.71	Inhibitory activity against chicken liver dihydrofolate reductase	2502631
Dihydrofolate reductase	IC50	=	90450.0	nM	4.04	Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candid...	14695838

PubMed	DOI	Target Context	# Activities
14695838	10.1021/jm030931w	Dihydrofolate reductase	4
7069722	10.1021/jm00346a020	Dihydrofolate reductase	4
3701780	10.1021/jm00155a006	No relevant target	3
2502631	10.1021/jm00128a035	No relevant target	3
7005446	10.1021/jm00185a011	Dihydrofolate reductase	2
2502631	10.1021/jm00128a035	Dihydrofolate reductase	2
7005446	10.1021/jm00185a011	No relevant target	2
7086836	10.1021/jm00347a007	L5178Y	2
9784101	10.1021/jm970776j	Dihydrofolate reductase	2
6809941	10.1021/jm00349a003	Dihydrofolate reductase	2
7017146	10.1021/jm00137a012	Dihydrofolate reductase	2
3934385	10.1021/jm00150a026	Escherichia coli	2
319234	10.1021/jm00211a020	Dihydrofolate reductase	2
1899453	10.1021/jm00105a008	Dihydrofolate reductase	2
8941396	10.1021/jm960491r	Dihydrofolate reductase	1
3882967	10.1021/jm00381a013	Dihydrofolate reductase type 1	1
8941396	10.1021/jm960491r	No relevant target	1
9379435	10.1021/jm970211n	Dihydrofolate reductase	1
3701780	10.1021/jm00155a006	Dihydrofolate reductase	1
6737433	10.1021/jm00373a016	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine