Compound Detail

CHEMBL4873929

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4873929
Phase	Preclinical
Structure Type	MOL
InChI Key	RLOIBTKMGJXCEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

2.99

ALogP

HBA

HBD

96.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLM-13 CHEMBL3706572	IC50	9.16	9.16	0.7	1
A2780S CHEMBL4296398	IC50	9.03	9.03	0.9	1
HCT-116 CHEMBL394	IC50	8.84	8.84	1.4	1

Parameter	Value	Units	Species
CL	8.6	mL.min-1.g-1	Mus musculus
CL	122.0	mL.min-1.g-1	Homo sapiens
T1/2	2.683	hr	Mus musculus
T1/2	1.9	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLM-13	IC50	=	0.694	nM	9.16	Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M...	34648295
A2780S	IC50	=	0.937	nM	9.03	Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT...	34648295
HCT-116	IC50	=	1.44	nM	8.84	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	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