Compound Detail

CHEMBL5403576

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CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)Cc6cccnc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403576
Phase	Preclinical
Structure Type	MOL
InChI Key	DBAUAKQCCRZMML-GRTYSNFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.7

MW (Da)

7.98

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 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.1	5.1	8000.0	1
CEM-DNR CHEMBL614547	IC50	4.85	4.85	14000.0	1
Unchecked CHEMBL612545	IC50	4.82	4.82	15000.0	1
HCT-116 CHEMBL394	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	8000.0	nM	5.1	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
CEM-DNR	IC50	=	14000.0	nM	4.85	Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	15000.0	nM	4.82	Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit...	36174412
HCT-116	IC50	=	47000.0	nM	4.33	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	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