Compound Detail

CHEMBL4217521

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CCCCNC(=O)CN(Cc1ccoc1)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217521
Phase	Preclinical
Structure Type	MOL
InChI Key	IUOUPNBKUNNEPB-DRSVJKCWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

649.0

MW (Da)

8.69

ALogP

HBA

HBD

82.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	4.81	4.81	15500.0	1
HT-29 CHEMBL384	EC50	4.8	4.8	15900.0	1
A2780 CHEMBL614004	EC50	4.75	4.75	17600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	15500.0	nM	4.81	Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay	29529499
HT-29	EC50	=	15900.0	nM	4.8	Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay	29529499
A2780	EC50	=	17600.0	nM	4.75	Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay	29529499

PubMed	DOI	Target Context	# Activities
29529499	10.1016/j.ejmech.2018.02.060	A2780	1
29529499	10.1016/j.ejmech.2018.02.060	518A2	1
29529499	10.1016/j.ejmech.2018.02.060	HT-29	1
29529499	10.1016/j.ejmech.2018.02.060	MCF7	1
29529499	10.1016/j.ejmech.2018.02.060	A549	1
29529499	10.1016/j.ejmech.2018.02.060	FaDu	1
29529499	10.1016/j.ejmech.2018.02.060	NIH3T3	1

Data from ChEMBL 36 via Core Engine