Compound Detail

CHEMBL216874

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O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)nc(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216874
Phase	Preclinical
Structure Type	MOL
InChI Key	OKLYWXAJDGCACQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.69

ALogP

HBA

HBD

95.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	8.0	8.0	10.0	4
Unchecked CHEMBL612545	IC50	8.0	8.0	10.0	1
Tripartite terminase subunit 3 CHEMBL4879551	IC50	6.16	6.16	700.0	1
Flap endonuclease 1 CHEMBL5027	IC50	5.68	5.68	2100.0	1
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316	IC50	5.38	5.38	4200.0	1

Parameter	Value	Units	Species
AUC	1.3	uM.hr.Kg/mg	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Rattus norvegicus
F	29.0	%	Rattus norvegicus
F	29.0	%	Rattus norvegicus
F	39.0	%	Rattus norvegicus
T1/2	1.3	hr	Rattus norvegicus
T1/2	1.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	10.0	nM	8.0	Inhibition of HIV integrase by strand transfer assay	17154493
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of HIV1 integrase strand transfer activity	17428043
Human immunodeficiency virus type 1 integrase	IC50	=	10.0	nM	8.0	Inhibition of HIV integrase activity by HIV strand transfer assay	17824681
Human immunodeficiency virus type 1 integrase	IC50	=	10.0	nM	8.0	Inhibition of HIV1 integrase strand transfer activity	17107799
Human immunodeficiency virus type 1 integrase	IC50	=	10.0	nM	8.0	Inhibition of HIV1 integrase strand transfer activity	19327872
Tripartite terminase subunit 3	IC50	=	700.0	nM	6.16	Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Ros...	35377638
Flap endonuclease 1	IC50	=	2100.0	nM	5.68	Inhibition of FEN1 (unknown origin)	26321360
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF	IC50	=	4200.0	nM	5.38	Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i...	26321360

PubMed	DOI	Target Context	# Activities
17154493	10.1021/jm060854f	Rattus norvegicus	4
17107799	10.1016/j.bmcl.2006.10.054	Unchecked	4
17428043	10.1021/jm070027u	Rattus norvegicus	3
35377638	10.1021/acs.jmedchem.2c00203	Tripartite terminase subunit 3	3
17154493	10.1021/jm060854f	Human immunodeficiency virus	2
17107799	10.1016/j.bmcl.2006.10.054	Rattus norvegicus	2
18362069	10.1016/j.bmcl.2008.03.017	Human immunodeficiency virus 1	2
35377638	10.1021/acs.jmedchem.2c00203	ADMET	1
17154493	10.1021/jm060854f	Human immunodeficiency virus type 1 integrase	1
26321360	10.1016/j.bmcl.2015.08.024	Deoxyribonuclease-1	1
26321360	10.1016/j.bmcl.2015.08.024	Flap endonuclease 1	1
26321360	10.1016/j.bmcl.2015.08.024	DNA excision repair protein ERCC-1/DNA repair endonuclease XPF	1
19327872	10.1016/j.ejmech.2009.03.001	Human immunodeficiency virus type 1 integrase	1
17107799	10.1016/j.bmcl.2006.10.054	Human immunodeficiency virus type 1 integrase	1
17824681	10.1021/jm0704705	Human immunodeficiency virus 1	1
17824681	10.1021/jm0704705	Human immunodeficiency virus type 1 integrase	1
17428043	10.1021/jm070027u	No relevant target	1
17428043	10.1021/jm070027u	Plasma	1
17428043	10.1021/jm070027u	Unchecked	1

Data from ChEMBL 36 via Core Engine