Compound Detail

CHEMBL335538

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Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL335538
Phase	Preclinical
Structure Type	MOL
InChI Key	SUYVUBYJARFZHO-RRKCRQDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.2

MW (Da)

-0.60

ALogP

HBA

HBD

258.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Kd 7 meas. best 5.6

EC50 2 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	Kd	5.6	5.3429	2500.0	7
P2Y purinoceptor 11 CHEMBL4867	EC50	5.05	5.05	9000.0	1
P2Y purinoceptor 1 CHEMBL5720	EC50	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
T1/2	0.8333	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	2500.0	nM	5.6	Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azi...	21700368
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	3200.0	nM	5.5	Binding affinity to HIV1 reverse transcriptase	19596885
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	3200.0	nM	5.5	Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorp...	21700368
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	4600.0	nM	5.34	Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kin...	22595174
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	6600.0	nM	5.18	Binding affinity to HIV1 reverse transcriptase K65R mutant by pre-steady state k...	22595174
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	6900.0	nM	5.16	Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant e...	17620380
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	7500.0	nM	5.12	Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Es...	17620380
P2Y purinoceptor 11	EC50	=	9000.0	nM	5.05	Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y1...	12213051
P2Y purinoceptor 1	EC50	=	19000.0	nM	4.72	Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor ...	12213051

PubMed	DOI	Target Context	# Activities
22595174	10.1016/j.bmcl.2012.04.078	Human immunodeficiency virus type 1 reverse transcriptase	6
17620380	10.1128/aac.00145-07	Human immunodeficiency virus type 1 reverse transcriptase	5
21700368	10.1016/j.ejmech.2011.05.051	Human immunodeficiency virus type 1 reverse transcriptase	4
14561099	10.1021/jm030048y	Human immunodeficiency virus type 1 reverse transcriptase	3
3950912	10.1021/jm00153a003	S-adenosylmethionine synthase isoform type-1	3
3950912	10.1021/jm00153a003	S-adenosylmethionine synthase isoform type-2	3
11738582	10.1016/s0960-894x(01)00685-0	ADMET	3
17320403	10.1016/j.bmc.2007.02.003	Unchecked	3
21413808	10.1021/jm1013693	Human immunodeficiency virus type 1 reverse transcriptase	3
19596885	10.1128/aac.00392-09	Human immunodeficiency virus type 1 reverse transcriptase	3
458818	10.1021/jm00192a005	Thymidine kinase, cytosolic	2
38954919	10.1016/j.bmc.2024.117813	Human immunodeficiency virus type 1 reverse transcriptase	1
12213051	10.1021/jm020046y	P2Y purinoceptor 1	1
38086193	10.1016/j.ejmech.2023.116020	Unchecked	1
458818	10.1021/jm00192a005	Thymidine kinase 2, mitochondrial	1
17620380	10.1128/aac.00145-07	Unchecked	1
-	10.1016/S0960-894X(96)00482-9	No relevant target	1
12238929	10.1021/jm020107s	DNA polymerase alpha catalytic subunit	1
3950912	10.1021/jm00153a003	S-adenosylmethionine synthetase (MAT 1 and MAT 2)	1
12213051	10.1021/jm020046y	P2Y purinoceptor 11	1

Data from ChEMBL 36 via Core Engine