Compound Detail

CHEMBL4641626

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CC(C)(C)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(C)(C)C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641626
Phase	Preclinical
Structure Type	MOL
InChI Key	MIINJHJXXNZAND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.6

MW (Da)

7.71

ALogP

HBA

HBD

49.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.74	4.74	18200.0	2
LNCaP C4-2 CHEMBL4296460	IC50	4.73	4.73	18600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	18200.0	nM	4.74	Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea...	32421328
PC-3	IC50	=	18200.0	nM	4.74	Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in...	38092421
LNCaP C4-2	IC50	=	18600.0	nM	4.73	Cytotoxicity against human C4-2 cells assessed as reduction in cell viability me...	32421328
LNCaP C4-2	IC50	=	18600.0	nM	4.73	Cytotoxicity against human LNCaP C4-2 cells assessed as cell growth inhibition i...	38092421

PubMed	DOI	Target Context	# Activities
32421328	10.1021/acs.jmedchem.0c00475	Baculoviral IAP repeat-containing protein 5	3
32421328	10.1021/acs.jmedchem.0c00475	PC-3	1
32421328	10.1021/acs.jmedchem.0c00475	LNCaP C4-2	1
38092421	10.1021/acs.jmedchem.3c01130	PC-3	1
38092421	10.1021/acs.jmedchem.3c01130	LNCaP C4-2	1

Data from ChEMBL 36 via Core Engine