Compound Detail

CHEMBL4472808

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C=C(C)[C@@H]1CC[C@]2(COC3=C(Cl)C(=O)c4ccccc4C3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4472808
Phase	Preclinical
Structure Type	MOL
InChI Key	BTYKOMNLUPIEGF-AECZZROPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.3

MW (Da)

9.55

ALogP

HBA

HBD

63.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	IC50	5.83	5.83	1470.0	1
SNB-19 CHEMBL614164	IC50	5.02	5.02	9490.0	1
A549 CHEMBL392	IC50	4.97	4.97	10630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	IC50	=	1470.0	nM	5.83	Antiproliferative activity against human T47D cells assessed as reduction in cel...	31158746
SNB-19	IC50	=	9490.0	nM	5.02	Antiproliferative activity against human SNB19 cells assessed as reduction in ce...	31158746
A549	IC50	=	10630.0	nM	4.97	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31158746

PubMed	DOI	Target Context	# Activities
31158746	10.1016/j.ejmech.2019.05.063	SNB-19	1
31158746	10.1016/j.ejmech.2019.05.063	COLO-829	1
31158746	10.1016/j.ejmech.2019.05.063	C32	1
31158746	10.1016/j.ejmech.2019.05.063	MCF7	1
31158746	10.1016/j.ejmech.2019.05.063	T47D	1
31158746	10.1016/j.ejmech.2019.05.063	MDA-MB-231	1
31158746	10.1016/j.ejmech.2019.05.063	A549	1

Data from ChEMBL 36 via Core Engine