Compound Detail

CHEMBL7063

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COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7063
Phase	Preclinical
Structure Type	MOL
InChI Key	CEJLKULOOMMHNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.4

MW (Da)

2.01

ALogP

HBA

HBD

105.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H24N4O3
MW	344.42
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	0.29

Activity Summary

IC50 27 meas. best 7.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	7.62	7.62	24.0	1
Dihydrofolate reductase CHEMBL2363	IC50	7.42	7.42	38.0	1
HCT-116 CHEMBL394	IC50	7.3	7.3	50.0	1
NCI-H460 CHEMBL396	IC50	7.22	7.22	60.0	1
786-0 CHEMBL613102	IC50	7.22	7.22	60.0	1
MDA-N CHEMBL614078	IC50	7.21	7.21	61.0	1
SK-MEL-5 CHEMBL614922	IC50	7.1	7.1	80.0	1
LOX IMVI CHEMBL614096	IC50	7.1	7.1	80.0	1
Dihydrofolate reductase CHEMBL1926	IC50	7.04	7.04	91.0	1
SF-268 CHEMBL613977	IC50	6.72	6.72	190.0	1
IGROV-1 CHEMBL613984	IC50	6.72	6.72	190.0	1
PC-3 CHEMBL390	IC50	6.72	6.72	190.0	1
Unchecked CHEMBL612545	IC50	6.68	6.68	210.0	1
SF-295 CHEMBL614908	IC50	6.6	6.6	250.0	1
ACHN CHEMBL614519	IC50	6.57	6.57	270.0	1
EKVX CHEMBL614487	IC50	6.15	6.15	710.0	1
A549 CHEMBL392	IC50	6.11	6.11	780.0	1
SF-539 CHEMBL614860	IC50	6.0	6.0	1000.0	1
KM12 CHEMBL614709	IC50	5.89	5.89	1300.0	1
COLO 205 CHEMBL614561	IC50	5.8	5.8	1600.0	1
OVCAR-3 CHEMBL614213	IC50	5.01	5.01	9800.0	1
BT-549 CHEMBL614072	IC50	4.96	4.96	11000.0	1
A498 CHEMBL614516	IC50	4.68	4.68	21000.0	1
T47D CHEMBL614361	IC50	4.66	4.66	22000.0	1
UACC-257 CHEMBL612796	IC50	4.57	4.57	27000.0	1
SN12C CHEMBL614054	IC50	4.44	4.44	36000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	24.0	nM	7.62	The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested	10090784
Dihydrofolate reductase	IC50	=	38.0	nM	7.42	The ability to inhibit rat liver Dihydrofolate reductase was tested	10090784
HCT-116	IC50	=	50.0	nM	7.3	Compound was tested for the growth inhibition of HCT116 colon tumor cell line	10090784
NCI-H460	IC50	=	60.0	nM	7.22	Compound was tested for the growth inhibition of NCI-H460 lung tumor cell line	10090784
786-0	IC50	=	60.0	nM	7.22	Compound was tested for the growth inhibition of 786-0 renal tumor cell line	10090784
MDA-N	IC50	=	61.0	nM	7.21	Compound was tested for the growth inhibition of MDA-N breast carcinoma cell lin...	10090784
LOX IMVI	IC50	=	80.0	nM	7.1	Compound was tested for the growth inhibition of LOX IMVI melanoma tumor cell li...	10090784
SK-MEL-5	IC50	=	80.0	nM	7.1	Compound was tested for the growth inhibition of SK-MEL-5 melanoma tumor cell li...	10090784
Dihydrofolate reductase	IC50	=	91.0	nM	7.04	The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested	10090784
SF-268	IC50	=	190.0	nM	6.72	Compound was tested for the growth inhibition of SF-268 CNS tumor cell line	10090784
IGROV-1	IC50	=	190.0	nM	6.72	Compound was tested for the growth inhibition of IGROV1 ovarian tumor cell line	10090784
PC-3	IC50	=	190.0	nM	6.72	Compound was tested for the growth inhibition of PC3 prostate tumor cell line	10090784
Unchecked	IC50	=	210.0	nM	6.68	The ability to inhibit [3H]- uracil incorporation by Toxoplasma gondii in cultur...	10090784
SF-295	IC50	=	250.0	nM	6.6	Compound was tested for the growth inhibition of SF-295 CNS tumor cell line	10090784
ACHN	IC50	=	270.0	nM	6.57	Compound was tested for the growth inhibition of ACHN renal tumor cell line	10090784
EKVX	IC50	=	710.0	nM	6.15	Compound was tested for the growth inhibition of EKVX lung tumor cell line	10090784
A549	IC50	=	780.0	nM	6.11	Compound was tested for the growth inhibition of A549 lung tumor cell line	10090784
SF-539	IC50	=	1000.0	nM	6.0	Compound was tested for the growth inhibition of SF-539 CNS tumor cell line	10090784
KM12	IC50	=	1300.0	nM	5.89	Compound was tested for the growth inhibition of KM12 colon tumor cell line	10090784
COLO 205	IC50	=	1600.0	nM	5.8	Compound was tested for the growth inhibition of COLO 205 colon tumor cell line	10090784

Literature References

PubMed	DOI	Target Context	# Activities
10090784	10.1021/jm980572i	Unchecked	2
10090784	10.1021/jm980572i	Dihydrofolate reductase	2
10090784	10.1021/jm980572i	SW-620	1
20185316	10.1016/j.bmc.2010.01.068	Cryptosporidium parvum	1
10090784	10.1021/jm980572i	IGROV-1	1
10090784	10.1021/jm980572i	UACC-257	1
10090784	10.1021/jm980572i	SK-MEL-5	1
10090784	10.1021/jm980572i	LOX IMVI	1
10090784	10.1021/jm980572i	SF-539	1
10090784	10.1021/jm980572i	SF-295	1
10090784	10.1021/jm980572i	SF-268	1
10090784	10.1021/jm980572i	COLO 205	1
10090784	10.1021/jm980572i	KM12	1
10090784	10.1021/jm980572i	HCT-116	1
10090784	10.1021/jm980572i	NCI-H226	1
10090784	10.1021/jm980572i	EKVX	1
10090784	10.1021/jm980572i	A549	1
10090784	10.1021/jm980572i	NCI-H460	1
10090784	10.1021/jm980572i	Dihydrofolate reductase; T. gondii vs rat	1
10090784	10.1021/jm980572i	Dihydrofolate reductase; P. carinii vs rat	1

Data from ChEMBL 36 via Core Engine