Compound Detail

CHEMBL2398552

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C=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2398552
Phase	Preclinical
Structure Type	MOL
InChI Key	CBYOYRDTFFPIRX-HGQAJNLOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

651.0

MW (Da)

8.48

ALogP

HBA

HBD

49.4

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EJ CHEMBL614292	IC50	5.68	5.68	2070.0	1
Jurkat CHEMBL397	IC50	5.66	5.66	2200.0	1
5637 CHEMBL612565	IC50	5.58	5.58	2640.0	1
PC-3 CHEMBL390	IC50	5.53	5.53	2980.0	1
HeLa CHEMBL399	IC50	5.49	5.49	3210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EJ	IC50	=	2070.0	nM	5.68	Cytotoxicity against human EJ cells assessed as growth inhibition after 72 hrs b...	23707051
Jurkat	IC50	=	2200.0	nM	5.66	Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 h...	23707051
5637	IC50	=	2640.0	nM	5.58	Cytotoxicity against human 5637 cells assessed as growth inhibition after 72 hrs...	23707051
PC-3	IC50	=	2980.0	nM	5.53	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	23707051
HeLa	IC50	=	3210.0	nM	5.49	Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs...	23707051

PubMed	DOI	Target Context	# Activities
23707051	10.1016/j.bmcl.2013.04.069	EJ	21
23707051	10.1016/j.bmcl.2013.04.069	ADMET	1
23707051	10.1016/j.bmcl.2013.04.069	Jurkat	1
23707051	10.1016/j.bmcl.2013.04.069	HeLa	1
23707051	10.1016/j.bmcl.2013.04.069	PC-3	1
23707051	10.1016/j.bmcl.2013.04.069	5637	1

Data from ChEMBL 36 via Core Engine