Compound Detail

CHEMBL4215115

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C=CCN(CC(=O)NC(C)(C)C)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215115
Phase	Preclinical
Structure Type	MOL
InChI Key	OOLKJUBVVONFLT-QIDXFHPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

651.0

MW (Da)

8.65

ALogP

HBA

HBD

75.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	4.92	4.92	12100.0	1
A2780 CHEMBL614004	EC50	4.9	4.9	12500.0	1
518A2 CHEMBL4483222	EC50	4.65	4.65	22500.0	1
A549 CHEMBL392	EC50	4.62	4.62	24200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	12100.0	nM	4.92	Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay	29529499
A2780	EC50	=	12500.0	nM	4.9	Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay	29529499
518A2	EC50	=	22500.0	nM	4.65	Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay	29529499
A549	EC50	=	24200.0	nM	4.62	Cytotoxicity against human A549 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