Compound Detail

CHEMBL4866829

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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4866829
Phase	Preclinical
Structure Type	MOL
InChI Key	FQHQUDORUUSLIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

4.34

ALogP

HBA

HBD

96.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780S CHEMBL4296398	IC50	8.96	8.96	1.1	1
HCT-116 CHEMBL394	IC50	8.92	8.92	1.2	1
MOLM-13 CHEMBL3706572	IC50	8.73	8.73	1.8	1

Parameter	Value	Units	Species
CL	68.2	mL.min-1.g-1	Mus musculus
CL	59.9	mL.min-1.g-1	Homo sapiens
T1/2	0.3383	hr	Mus musculus
T1/2	0.3883	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780S	IC50	=	1.11	nM	8.96	Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT...	34648295
HCT-116	IC50	=	1.2	nM	8.92	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	34648295
MOLM-13	IC50	=	1.84	nM	8.73	Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M...	34648295

PubMed	DOI	Target Context	# Activities
34648295	10.1021/acs.jmedchem.1c01451	ADMET	4
34648295	10.1021/acs.jmedchem.1c01451	Tubulin	3
34648295	10.1021/acs.jmedchem.1c01451	Histone deacetylase 1	1
34648295	10.1021/acs.jmedchem.1c01451	Histone deacetylase 6	1
34648295	10.1021/acs.jmedchem.1c01451	HCT-116	1
34648295	10.1021/acs.jmedchem.1c01451	A2780S	1
34648295	10.1021/acs.jmedchem.1c01451	MOLM-13	1

Data from ChEMBL 36 via Core Engine