Compound Detail

CHEMBL2178602

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COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178602
Phase	Preclinical
Structure Type	MOL
InChI Key	JFXCDKAYLSVCHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.5

MW (Da)

0.61

ALogP

HBA

HBD

173.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Ki 3 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pteridine reductase 1 CHEMBL6194	Ki	7.52	7.52	30.0	1
Pteridine reductase, putative CHEMBL5228	IC50	6.7	6.7	200.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	IC50	5.92	5.92	1210.0	1
Dihydrofolate reductase-thymidylate synthase CHEMBL5229	IC50	5.9	5.9	1260.0	1
Dihydrofolate reductase CHEMBL202	Ki	5.36	5.36	4330.0	1
Pteridine reductase 1 CHEMBL6194	IC50	5.33	5.33	4720.0	1
Dihydrofolate reductase CHEMBL202	IC50	4.57	4.57	27000.0	1
Thymidylate synthase CHEMBL1952	Ki	4.19	4.19	64000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pteridine reductase 1	Ki	=	30.0	nM	7.52	Inhibition of Leishmania major PTR1 by spectrophotometric assay	22946585
Pteridine reductase, putative	IC50	=	200.0	nM	6.7	Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ...	35675511
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	1210.0	nM	5.92	Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli...	35675511
Dihydrofolate reductase-thymidylate synthase	IC50	=	1260.0	nM	5.9	Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co...	35675511
Dihydrofolate reductase	Ki	=	4330.0	nM	5.36	Inhibition of human DHFR by spectrophotometric analysis	22946585
Pteridine reductase 1	IC50	=	4720.0	nM	5.33	Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL...	35675511
Dihydrofolate reductase	IC50	=	27000.0	nM	4.57	Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce...	35675511
Thymidylate synthase	Ki	=	64000.0	nM	4.19	Inhibition of human TS by spectrophotometric analysis	22946585

PubMed	DOI	Target Context	# Activities
35675511	10.1021/acs.jmedchem.2c00232	ADMET	4
22946585	10.1021/jm300563f	Unchecked	3
22946585	10.1021/jm300563f	Pteridine reductase 1	2
35675511	10.1021/acs.jmedchem.2c00232	Bifunctional dihydrofolate reductase-thymidylate synthase	1
35675511	10.1021/acs.jmedchem.2c00232	A549	1
35675511	10.1021/acs.jmedchem.2c00232	786-0	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 3A4	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2D6	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2C19	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2C9	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 1A2	1
35675511	10.1021/acs.jmedchem.2c00232	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35675511	10.1021/acs.jmedchem.2c00232	Dihydrofolate reductase	1
22946585	10.1021/jm300563f	Leishmania mexicana	1
35675511	10.1021/acs.jmedchem.2c00232	Dihydrofolate reductase-thymidylate synthase	1
35675511	10.1021/acs.jmedchem.2c00232	Pteridine reductase 1	1
35675511	10.1021/acs.jmedchem.2c00232	Pteridine reductase, putative	1
22946585	10.1021/jm300563f	Dihydrofolate reductase	1
22946585	10.1021/jm300563f	Thymidylate synthase	1
22946585	10.1021/jm300563f	MRC5	1

Data from ChEMBL 36 via Core Engine