Compound Detail

CHEMBL5084198

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[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccc1F)C1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084198
Phase	Preclinical
Structure Type	MOL
InChI Key	YYKFSJHHADBYMX-TVECXBKPSA-N
Parent Compound	CHEMBL5095645
Active Moiety	CHEMBL5095645

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.6

MW (Da)

5.21

ALogP

HBA

HBD

90.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	9.22	9.22	0.6	1
Myc proto-oncogene protein CHEMBL1250348	IC50	8.89	8.89	1.3	1
Unchecked CHEMBL612545	IC50	8.28	8.28	5.3	1

Parameter	Value	Units	Species
AUC	5911.86	ng.hr.mL-1	Mus musculus
T1/2	0.35	hr	Macaca
T1/2	0.5333	hr	Mus musculus
T1/2	0.3667	hr	Canis lupus familiaris
T1/2	1.45	hr	Rattus norvegicus
T1/2	1.583	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	0.6	nM	9.22	Inhibition of BRD4 (unknown origin)	34560263
Myc proto-oncogene protein	IC50	=	1.3	nM	8.89	Inhibition of c-MYC (unknown origin)	34560263
Unchecked	IC50	=	5.3	nM	8.28	Antiproliferative activity against human JJN-3R cells assessed as reduction in c...	34560263

PubMed	DOI	Target Context	# Activities
34560263	10.1016/j.bmcl.2021.128376	ADMET	7
34560263	10.1016/j.bmcl.2021.128376	Unchecked	3
34560263	10.1016/j.bmcl.2021.128376	Myc proto-oncogene protein	1
34560263	10.1016/j.bmcl.2021.128376	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine