Compound Detail

CHEMBL4851112

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CCc1c2c(nc3ccc(O)c(CN4CCC4)c13)-c1cc3c(c(=O)n1[C@@H]2CO)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4851112
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVJYPLWCKPXORK-HRFSGMKKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.5

MW (Da)

2.09

ALogP

HBA

HBD

125.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.95	6.95	113.0	1
A549 CHEMBL392	IC50	5.93	5.93	1165.0	1
HT-29 CHEMBL384	IC50	5.6	5.6	2501.0	1
MCF7 CHEMBL387	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	113.0	nM	6.95	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth mea...	34048881
A549	IC50	=	1165.0	nM	5.93	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34048881
HT-29	IC50	=	2501.0	nM	5.6	Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth mea...	34048881
MCF7	IC50	=	6700.0	nM	5.17	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth meas...	34048881

PubMed	DOI	Target Context	# Activities
34048881	10.1016/j.bmcl.2021.128146	MCF7	1
34048881	10.1016/j.bmcl.2021.128146	HT-29	1
34048881	10.1016/j.bmcl.2021.128146	HL-60	1
34048881	10.1016/j.bmcl.2021.128146	A549	1
34048881	10.1016/j.bmcl.2021.128146	CCD-841CoN	1

Data from ChEMBL 36 via Core Engine