Compound Detail

CHEMBL290427

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Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL290427
Phase	Preclinical
Structure Type	MOL
InChI Key	JFUOUIPRAAGUGF-NKWVEPMBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.2

MW (Da)

-0.15

ALogP

HBA

HBD

99.1

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 10 meas. best 6.42

IC50 3 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	EC50	6.42	6.42	380.0	1
CCRF-CEM CHEMBL382	EC50	6.27	5.014	540.0	5
HepG2 CHEMBL395	EC50	5.92	5.92	1200.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.52	4.52	30000.0	1
C3H/3T3 CHEMBL614372	EC50	4.46	4.46	35000.0	1
CCRF-CEM CHEMBL382	IC50	4.43	4.43	37000.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	4.3	4.3	50000.0	1
ADMET CHEMBL612558	IC50	4.23	4.23	59000.0	1
HepG2 CHEMBL395	IC50	4.16	4.16	70000.0	1

Parameter	Value	Units	Species
T1/2	-	hr	-
T1/2	0.01	hr	-
T1/2	0.01	hr	-
T1/2	-	hr	Sus scrofa
T1/2	74.4	hr	-
T1/2	74.4	hr	Bos taurus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	380.0	nM	6.42	Antiviral activity against HIV in human peripheral blood mononuclear cells (PBMC...	-
CCRF-CEM	EC50	=	540.0	nM	6.27	Antiviral activity against HIV in CEM cell line	-
HepG2	EC50	=	1200.0	nM	5.92	Antiviral activity against Hepatitis B virus in 2.2.15 cell line	-
CCRF-CEM	EC50	=	20000.0	nM	4.7	Compound was evaluated for its effective concentration (potency) to inhibit the ...	10498207
CCRF-CEM	EC50	=	20000.0	nM	4.7	Compound was evaluated for its effective concentration (potency) to inhibit the ...	10498207
CCRF-CEM	EC50	=	20000.0	nM	4.7	Compound was evaluated for antiviral activity against HIV-1 (IIIB) infected CEM ...	-
CCRF-CEM	EC50	=	20000.0	nM	4.7	Compound was evaluated for antiviral activity against HIV-2 (ROD) infected CEM c...	-
Human immunodeficiency virus 1	EC50	=	30000.0	nM	4.52	In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM).	10229629
C3H/3T3	EC50	=	35000.0	nM	4.46	Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma...	10229629
CCRF-CEM	IC50	=	37000.0	nM	4.43	Concentration required to inhibit 50% of CEM cell lines	-
Human immunodeficiency virus 2	EC50	=	50000.0	nM	4.3	In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM).	10229629
ADMET	IC50	=	59000.0	nM	4.23	Concentration required to inhibit 50% of human peripheral blood mononuclear cell...	-
HepG2	IC50	=	70000.0	nM	4.16	Concentration required to inhibit 50% of 2.2.15 cell line	-

PubMed	DOI	Target Context	# Activities
3497272	10.1021/jm00391a003	MT4	8
15189036	10.1021/jm040027j	Adenosine deaminase	3
-	10.1016/0960-894X(96)00433-7	CCRF-CEM	3
10229629	10.1021/jm981096z	ADMET	3
10498207	10.1016/s0960-894x(99)00416-3	CCRF-CEM	3
24411122	10.1016/j.bmcl.2013.12.093	Human immunodeficiency virus 2	3
-	10.1016/0960-894X(96)00293-4	CCRF-CEM	2
3499515	10.1021/jm00394a034	MT4	2
10498207	10.1016/s0960-894x(99)00416-3	Unchecked	2
3497272	10.1021/jm00391a003	ATH-8 cell line	2
-	10.1016/0960-894X(96)00433-7	NON-PROTEIN TARGET	2
10229629	10.1021/jm981096z	C3H/3T3	2
-	10.1016/0960-894X(96)00293-4	HepG2	2
-	10.1016/0960-894X(96)00293-4	ADMET	2
2754702	10.1021/jm00128a017	No relevant target	1
10229629	10.1021/jm981096z	CCRF-CEM	1
3497272	10.1021/jm00391a003	ADMET	1
24411122	10.1016/j.bmcl.2013.12.093	Human immunodeficiency virus 1	1
10229629	10.1021/jm981096z	Human immunodeficiency virus 2	1
10229629	10.1021/jm981096z	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine