Compound Detail

CHEMBL5184608

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CC(C)(Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184608
Phase	Preclinical
Structure Type	MOL
InChI Key	BEAXDGWTBBVYLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

5.58

ALogP

HBA

HBD

95.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	5.38	5.26	4200.0	2
A2780 CHEMBL614004	IC50	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs fol...	34772529
Unchecked	IC50	=	4200.0	nM	5.38	Antiproliferative activity against multi-drug resistant human A2780-DX cells inc...	34772529
Unchecked	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human H460-R9A cells incubated for 24 hrs fol...	34772529
A2780	IC50	=	52000.0	nM	4.28	Antiproliferative activity against human A2780 cells incubated for 24 hrs follow...	34772529

PubMed	DOI	Target Context	# Activities
34772529	10.1016/j.ejmech.2021.113971	Unchecked	4
34772529	10.1016/j.ejmech.2021.113971	NCI-H460	1
34772529	10.1016/j.ejmech.2021.113971	A2780	1

Data from ChEMBL 36 via Core Engine