Compound Detail

CHEMBL4852612

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CCCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4852612
Phase	Preclinical
Structure Type	MOL
InChI Key	WAXIJYQPSKCFCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.16

ALogP

HBA

HBD

96.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.47	8.47	3.4	1
A2780S CHEMBL4296398	IC50	8.38	8.38	4.2	1
MOLM-13 CHEMBL3706572	IC50	8.07	8.07	8.5	1

Parameter	Value	Units	Species
CL	123.0	mL.min-1.g-1	Mus musculus
CL	118.0	mL.min-1.g-1	Homo sapiens
T1/2	0.1883	hr	Mus musculus
T1/2	0.1967	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	3.4	nM	8.47	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	34648295
A2780S	IC50	=	4.17	nM	8.38	Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT...	34648295
MOLM-13	IC50	=	8.52	nM	8.07	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