Compound Detail

CHEMBL65616

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C=C(CC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL65616
Phase	Preclinical
Structure Type	MOL
InChI Key	QOCGFUBRPXAZJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.5

MW (Da)

0.43

ALogP

HBA

HBD

210.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	8.19	7.775	6.4	2
H35R0.3 CHEMBL614160	IC50	7.8	5.7625	16.0	4
Manca CHEMBL614320	IC50	7.58	7.58	26.0	1
CCRF-CEM CHEMBL382	IC50	7.52	7.52	30.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.32	7.32	48.0	1
L1210 CHEMBL386	IC50	6.06	6.06	870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	6.4	nM	8.19	Compound was tested for its inhibitory activity on Recombinant Human Dihydrofola...	1992121
H35R0.3	IC50	=	16.0	nM	7.8	Compound was tested for its inhibitory activity in tumor cell growth in H35 hepa...	1992121
Manca	IC50	=	26.0	nM	7.58	Compound was tested for its inhibitory activity manca tumor cell growth	1992121
CCRF-CEM	IC50	=	30.0	nM	7.52	Compound was tested for its inhibitory activity in tumor cell growth in CCRF-CEM...	1992121
Dihydrofolate reductase	IC50	=	44.0	nM	7.36	Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphobl...	1992118
NON-PROTEIN TARGET	IC50	=	48.0	nM	7.32	Ability to inhibit WI-L2 murine leukemia tumor cell growth in culture after 48 h...	1992118
L1210	IC50	=	870.0	nM	6.06	Ability to inhibit L1210 murine leukemia tumor cell growth in culture after 48 h...	1992118
H35R0.3	IC50	=	3900.0	nM	5.41	Compound was tested for growth inhibition of H35 Hepatoma cells.	1992121
H35R0.3	IC50	=	7000.0	nM	5.16	Compound was tested for inhibition of folinic acid transport in H35 Hepatoma cel...	1992121
H35R0.3	IC50	=	21000.0	nM	4.68	Compound was tested for its inhibitory activity in tumor cell growth in H35R cel...	1992121

PubMed	DOI	Target Context	# Activities
1992121	10.1021/jm00105a035	H35R0.3	4
1992121	10.1021/jm00105a035	CCRF-CEM	2
1992121	10.1021/jm00105a035	Dihydrofolate reductase	1
1992121	10.1021/jm00105a035	Unchecked	1
1992121	10.1021/jm00105a035	Folylpolyglutamate synthase, mitochondrial	1
1992121	10.1021/jm00105a035	Manca	1
1992118	10.1021/jm00105a031	Dihydrofolate reductase	1
1992118	10.1021/jm00105a031	NON-PROTEIN TARGET	1
1992118	10.1021/jm00105a031	L1210	1

Data from ChEMBL 36 via Core Engine