Compound Detail

CHEMBL4461290

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4461290
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHFCNRWWTLOEOA-LNNPCWNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.8

MW (Da)

9.34

ALogP

HBA

HBD

61.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.0	6.0	1000.0	1
DU-145 CHEMBL613508	IC50	6.0	6.0	1000.0	1
L132 CHEMBL613999	IC50	6.0	6.0	1000.0	1
PA-1 CHEMBL614949	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L132	IC50	=	1000.0	nM	6.0	Cytotoxicity against human L-132 cells assessed as reduction in cell viability a...	31499360
DU-145	IC50	=	1000.0	nM	6.0	Cytotoxicity against human DU145 cells assessed as reduction in cell viability a...	31499360
PA-1	IC50	=	1000.0	nM	6.0	Cytotoxicity against human PA1 cells assessed as reduction in cell viability aft...	31499360
HT-29	IC50	=	1000.0	nM	6.0	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a...	31499360

PubMed	DOI	Target Context	# Activities
31499360	10.1016/j.ejmech.2019.111653	L132	1
31499360	10.1016/j.ejmech.2019.111653	DU-145	1
31499360	10.1016/j.ejmech.2019.111653	PA-1	1
31499360	10.1016/j.ejmech.2019.111653	HT-29	1

Data from ChEMBL 36 via Core Engine