Compound Detail

CHEMBL245839

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COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245839
Phase	Preclinical
Structure Type	MOL
InChI Key	TUFFYSFVSYUHPA-UHFFFAOYSA-M
Parent Compound	CHEMBL1182558
Active Moiety	CHEMBL1182558

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

4.49

ALogP

HBA

HBD

89.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SARS-CoV-2 CHEMBL4303835	IC50	6.1	6.1	800.0	2

Parameter	Value	Units	Species
T1/2	16.67	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SARS-CoV-2	IC50	=	800.0	nM	6.1	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-
SARS-CoV-2	IC50	=	800.0	nM	6.1	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-

PubMed	DOI	Target Context	# Activities
29227101	10.1021/acs.jmedchem.7b01086	ADMET	6
29304284	10.1021/acs.jmedchem.7b01404	ADMET	5
29433928	10.1016/j.bmcl.2018.01.053	ADMET	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
33934008	10.1016/j.ejmech.2021.113428	ADMET	3
29433928	10.1016/j.bmcl.2018.01.053	Caco-2	2
-	10.6019/CHEMBL4495565	Vero C1008	2
-	10.6019/CHEMBL4495565	ADMET	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
35647549	10.1039/d1md00395j	ADMET	1

Data from ChEMBL 36 via Core Engine