Compound Detail

CHEMBL5405828

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CC1=CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405828
Phase	Preclinical
Structure Type	MOL
InChI Key	HIGRZWGDHCHRPH-BZCZPQCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.7

MW (Da)

7.23

ALogP

HBA

HBD

63.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.14	5.14	7200.0	1
Unchecked CHEMBL612545	IC50	5.0	4.65	10000.0	2
CEM-DNR CHEMBL614547	IC50	5.0	5.0	10000.0	1
K562 CHEMBL385	IC50	4.75	4.75	18000.0	1
A549 CHEMBL392	IC50	4.36	4.36	44000.0	1
U2OS CHEMBL615023	IC50	4.34	4.34	46000.0	1
HCT-116 CHEMBL394	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	7200.0	nM	5.14	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
CEM-DNR	IC50	=	10000.0	nM	5.0	Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	10000.0	nM	5.0	Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit...	36174412
K562	IC50	=	18000.0	nM	4.75	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	36174412
A549	IC50	=	44000.0	nM	4.36	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36174412
U2OS	IC50	=	46000.0	nM	4.34	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	36174412
HCT-116	IC50	=	48000.0	nM	4.32	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	50000.0	nM	4.3	Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v...	36174412

PubMed	DOI	Target Context	# Activities
36174412	10.1016/j.ejmech.2022.114777	Unchecked	2
36174412	10.1016/j.ejmech.2022.114777	CCRF-CEM	1
36174412	10.1016/j.ejmech.2022.114777	CEM-DNR	1
36174412	10.1016/j.ejmech.2022.114777	K562	1
36174412	10.1016/j.ejmech.2022.114777	HCT-116	1
36174412	10.1016/j.ejmech.2022.114777	A549	1
36174412	10.1016/j.ejmech.2022.114777	U2OS	1
36174412	10.1016/j.ejmech.2022.114777	BJ	1
36174412	10.1016/j.ejmech.2022.114777	MRC5	1

Data from ChEMBL 36 via Core Engine