Compound Detail

CHEMBL2171562

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O=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2171562
Phase	Preclinical
Structure Type	MOL
InChI Key	RVFUQMHVLLROKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.9

MW (Da)

5.63

ALogP

HBA

HBD

82.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ICOS-ICOSL CHEMBL5482971	IC50	5.33	5.33	4680.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.08	4.95	8300.0	2
HEK-293T CHEMBL3706568	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ICOS-ICOSL	IC50	=	4680.0	nM	5.33	Inhibition of C-terminal IgG1 Fc region fused human ICOS extracellular domain (1...	37731692
NON-PROTEIN TARGET	IC50	=	8300.0	nM	5.08	Cytotoxicity against mouse Sarcoma 180 cells after 24 to 72 hrs by MTT assay	22520257
HEK-293T	IC50	=	10000.0	nM	5.0	Cytotoxicity against human 293T cells after 24 to 72 hrs by MTT assay	22520257
NON-PROTEIN TARGET	IC50	=	15000.0	nM	4.82	Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay	22520257

PubMed	DOI	Target Context	# Activities
37731692	10.1039/d3md00150d	ADMET	4
22520257	10.1016/j.bmcl.2012.03.077	NON-PROTEIN TARGET	2
37731692	10.1039/d3md00150d	ICOS-ICOSL	2
22520257	10.1016/j.bmcl.2012.03.077	HEK-293T	1
37731692	10.1039/d3md00150d	HEL 299	1

Data from ChEMBL 36 via Core Engine