Compound Detail

CHEMBL5434622

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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5434622
Phase	Preclinical
Structure Type	MOL
InChI Key	JUWYRLOWEDZCEY-PYUCGBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.7

MW (Da)

7.84

ALogP

HBA

HBD

50.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	4.5	4.5	32000.0	1
CCRF-CEM CHEMBL382	IC50	4.42	4.42	38000.0	1
CEM-DNR CHEMBL614547	IC50	4.4	4.4	40000.0	1
Unchecked CHEMBL612545	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	32000.0	nM	4.5	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	36174412
CCRF-CEM	IC50	=	38000.0	nM	4.42	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
CEM-DNR	IC50	=	40000.0	nM	4.4	Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	47000.0	nM	4.33	Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit...	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