Compound Detail

CHEMBL358754

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CC(C)Oc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358754
Phase	Preclinical
Structure Type	MOL
InChI Key	JMCOWKMLYTUQLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

4.09

ALogP

HBA

HBD

61.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleic Acid CHEMBL345	IC50	7.05	6.1267	90.0	3
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
T1/2	-	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleic Acid	IC50	=	90.0	nM	7.05	Concentration required to inhibit wild type RNA dependent DNA polymerase.	8978855
Nucleic Acid	IC50	=	1270.0	nM	5.9	Concentration required to inhibit P236L type RNA dependent DNA polymerase.	8978855
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	2000.0	nM	5.7	In vitro for inhibition of HIV-1 reverse transcriptase.	8978855
Nucleic Acid	IC50	=	3700.0	nM	5.43	Concentration required to inhibit Y181C type RNA dependent DNA polymerase.	8978855

PubMed	DOI	Target Context	# Activities
8978855	10.1021/jm960269m	Nucleic Acid	3
8978855	10.1021/jm960269m	Human immunodeficiency virus type 1 reverse transcriptase	2
8978855	10.1021/jm960269m	ADMET	2
8978855	10.1021/jm960269m	Unchecked	2

Data from ChEMBL 36 via Core Engine