Compound Detail

CHEMBL193385

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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL193385
Phase	Preclinical
Structure Type	MOL
InChI Key	YRFQIOJJXMEZGA-LSCFUAHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.8

MW (Da)

0.70

ALogP

HBA

HBD

125.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.36

IC50 4 meas. best 6.12

EC50 1 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.36	8.36	4.4	2
Adenosine receptor A1 CHEMBL226	Ki	7.7	7.7	20.0	1
Adenosine receptor A3 CHEMBL3360	Ki	7.46	7.46	35.0	2
Adenosine receptor A1 CHEMBL318	Ki	7.35	7.35	45.0	1
Enterovirus A71 CHEMBL612436	EC50	6.97	6.97	106.0	1
HL-60 CHEMBL383	IC50	6.12	6.12	750.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.85	5.85	1400.0	1
CCRF-CEM CHEMBL382	IC50	5.8	5.8	1600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.57	4.57	26900.0	1
K562 CHEMBL385	IC50	4.56	4.56	27700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	4.4	nM	8.36	Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in...	15771421
Adenosine receptor A3	Ki	=	4.4	nM	8.36	Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp...	30568760
Adenosine receptor A1	Ki	=	20.0	nM	7.7	Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ...	15771421
Adenosine receptor A3	Ki	=	35.0	nM	7.46	Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH...	15771421
Adenosine receptor A3	Ki	=	35.0	nM	7.46	Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor	30568760
Adenosine receptor A1	Ki	=	45.0	nM	7.35	Displacement of [3H]DPCPX from rat A1 receptor	30568760
Enterovirus A71	EC50	=	106.0	nM	6.97	Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ...	36455356
HL-60	IC50	=	750.0	nM	6.12	Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay	17418578
Adenosine receptor A2a	Ki	=	1400.0	nM	5.85	Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ...	15771421
CCRF-CEM	IC50	=	1600.0	nM	5.8	Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay	17418578
NON-PROTEIN TARGET	IC50	=	26900.0	nM	4.57	Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay	17418578
K562	IC50	=	27700.0	nM	4.56	Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay	17418578

PubMed	DOI	Target Context	# Activities
15771421	10.1021/jm049580r	Adenosine receptor A3	3
30568760	10.1039/C8MD00317C	Adenosine receptor A3	2
17418578	10.1016/j.bmc.2007.03.038	Histidine kinase 3	1
36455356	10.1016/j.ejmech.2022.114942	METTL3/METTL14	1
17418578	10.1016/j.bmc.2007.03.038	B16	1
17418578	10.1016/j.bmc.2007.03.038	G-361	1
17418578	10.1016/j.bmc.2007.03.038	HL-60	1
17418578	10.1016/j.bmc.2007.03.038	CCRF-CEM	1
17418578	10.1016/j.bmc.2007.03.038	NON-PROTEIN TARGET	1
17418578	10.1016/j.bmc.2007.03.038	K562	1
17418578	10.1016/j.bmc.2007.03.038	HOS	1
17418578	10.1016/j.bmc.2007.03.038	Histidine kinase 4	1
11063610	10.1021/jm000287a	Phosphoglycerate kinase	1
17418578	10.1016/j.bmc.2007.03.038	Nicotiana tabacum	1
17418578	10.1016/j.bmc.2007.03.038	Triticum aestivum	1
17418578	10.1016/j.bmc.2007.03.038	Amaranthus	1
15771421	10.1021/jm049580r	Adenosine receptor A2b	1
15771421	10.1021/jm049580r	Adenosine receptor A2a	1
15771421	10.1021/jm049580r	Adenosine receptor A1	1
3012086	10.1021/jm00156a016	ADMET	1

Data from ChEMBL 36 via Core Engine