Compound Detail

CHEMBL4854641

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COc1cc2c3c4c(c(NCCN)cc(C)c14)C(=O)c1c(O)cc(O)c(c1-3)C(=O)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854641
Phase	Preclinical
Structure Type	MOL
InChI Key	RMDYMZCDNJZPOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

3.62

ALogP

HBA

HBD

121.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HMEC-1 CHEMBL4296433	IC50	6.16	6.16	700.0	1
CCRF-CEM CHEMBL382	IC50	6.1	6.1	800.0	1
L1210 CHEMBL386	IC50	6.1	6.1	800.0	1
HeLa CHEMBL399	IC50	6.1	6.1	800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HMEC-1	IC50	=	700.0	nM	6.16	Cytotoxicity against human HMEC-1 cells assessed as growth inhibition after 72 h...	33974416
L1210	IC50	=	800.0	nM	6.1	Antiproliferative activity against mouse L1210 cells assessed as growth inhibiti...	33974416
CCRF-CEM	IC50	=	800.0	nM	6.1	Antiproliferative activity against human CEM cells assessed as growth inhibition...	33974416
HeLa	IC50	=	800.0	nM	6.1	Antiproliferative activity against human HeLa cells assessed as growth inhibitio...	33974416

PubMed	DOI	Target Context	# Activities
33974416	10.1021/acs.jnatprod.1c00162	Unchecked	6
33974416	10.1021/acs.jnatprod.1c00162	L1210	1
33974416	10.1021/acs.jnatprod.1c00162	CCRF-CEM	1
33974416	10.1021/acs.jnatprod.1c00162	HeLa	1
33974416	10.1021/acs.jnatprod.1c00162	HMEC-1	1
33974416	10.1021/acs.jnatprod.1c00162	DNA	1
33974416	10.1021/acs.jnatprod.1c00162	quadruplex DNA	1

Data from ChEMBL 36 via Core Engine