Compound Detail

CHEMBL3765359

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CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765359
Phase	Preclinical
Structure Type	MOL
InChI Key	BQMVEEOALLXJRC-BISOHRNISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.5

MW (Da)

4.24

ALogP

HBA

HBD

52.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.98	5.98	1040.0	1
LNCaP CHEMBL612518	IC50	5.75	5.75	1790.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.74	5.665	1820.0	2
PWR-1E CHEMBL4296487	IC50	5.31	5.31	4850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1040.0	nM	5.98	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	26827161
LNCaP	IC50	=	1790.0	nM	5.75	Antiproliferative activity against human LNCAP cells assessed as inhibition of c...	26827161
NON-PROTEIN TARGET	IC50	=	1820.0	nM	5.74	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	26827161
NON-PROTEIN TARGET	IC50	=	2540.0	nM	5.59	Antiproliferative activity against human PC3 cells assessed as inhibition of cel...	26827161
PWR-1E	IC50	=	4850.0	nM	5.31	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