Compound Detail

CHEMBL3764322

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CCC(CC)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(CC)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764322
Phase	Preclinical
Structure Type	MOL
InChI Key	NMSOAZFPSFGNSV-IPASJGFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

5.65

ALogP

HBA

HBD

52.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.15	6.15	710.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.04	5.925	910.0	2
LNCaP CHEMBL612518	IC50	5.99	5.99	1030.0	1
PWR-1E CHEMBL4296487	IC50	5.3	5.3	4990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	710.0	nM	6.15	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	26827161
NON-PROTEIN TARGET	IC50	=	910.0	nM	6.04	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	26827161
LNCaP	IC50	=	1030.0	nM	5.99	Antiproliferative activity against human LNCAP cells assessed as inhibition of c...	26827161
NON-PROTEIN TARGET	IC50	=	1550.0	nM	5.81	Antiproliferative activity against human PC3 cells assessed as inhibition of cel...	26827161
PWR-1E	IC50	=	4990.0	nM	5.3	Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa...	28388523

PubMed	DOI	Target Context	# Activities
26827161	10.1016/j.ejmech.2016.01.017	NON-PROTEIN TARGET	6
26827161	10.1016/j.ejmech.2016.01.017	LNCaP	4
26827161	10.1016/j.ejmech.2016.01.017	HeLa	4
28388523	10.1016/j.ejmech.2017.03.067	PWR-1E	2
26827161	10.1016/j.ejmech.2016.01.017	PC-3	1
26827161	10.1016/j.ejmech.2016.01.017	DU-145	1

Data from ChEMBL 36 via Core Engine