Compound Detail

CHEMBL100778

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CSc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccncc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL100778
Phase	Preclinical
Structure Type	MOL
InChI Key	WMISWMZORYUVPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

4.40

ALogP

HBA

HBD

59.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	7.37	7.085	43.0	2
Homo sapiens CHEMBL372	IC50	6.03	6.03	944.0	1

Parameter	Value	Units	Species
AUC	7790.0	ng.hr.mL-1	Rattus norvegicus
Cmax	2194.92	nM	Rattus norvegicus
F	63.0	%	Rattus norvegicus
T1/2	5.2	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	43.0	nM	7.37	Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b...	10956206
Human immunodeficiency virus 1	IC50	=	158.0	nM	6.8	Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo...	10956206
Homo sapiens	IC50	=	944.0	nM	6.03	Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ...	10956206

PubMed	DOI	Target Context	# Activities
10956206	10.1021/jm990615a	Human immunodeficiency virus 1	2
10956206	10.1021/jm990615a	ADMET	2
10956206	10.1021/jm990615a	Rattus norvegicus	2
10956206	10.1021/jm990615a	Homo sapiens	1

Data from ChEMBL 36 via Core Engine