Compound Detail

CHEMBL5612409

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COc1ccc(N(C)c2nc(Cl)nc3ccsc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5612409
Phase	Preclinical
Structure Type	MOL
InChI Key	HORXFYJUOOLKSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.8

MW (Da)

4.12

ALogP

HBA

HBD

38.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.23

Kd 1 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	8.23	8.23	5.8	1
A2780 CHEMBL614004	IC50	8.14	8.14	7.3	1
HCC827 CHEMBL4296422	IC50	8.07	8.07	8.6	1
A549 CHEMBL392	IC50	8.06	8.06	8.6	1
Tubulin CHEMBL2095182	Kd	4.53	4.53	29650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	5.83	nM	8.23	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C...	38972078
A2780	IC50	=	7.26	nM	8.14	Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK...	38972078
HCC827	IC50	=	8.55	nM	8.07	Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC...	38972078
A549	IC50	=	8.63	nM	8.06	Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK8...	38972078
Tubulin	Kd	=	29650.0	nM	4.53	Binding affinity to CM5-chip immobilized tubulin (unknown origin) assessed as di...	38972078

PubMed	DOI	Target Context	# Activities
38972078	10.1016/j.ejmech.2024.116649	Tubulin	1
38972078	10.1016/j.ejmech.2024.116649	A549	1
38972078	10.1016/j.ejmech.2024.116649	A2780	1
38972078	10.1016/j.ejmech.2024.116649	SK-OV-3	1
38972078	10.1016/j.ejmech.2024.116649	HCC827	1

Data from ChEMBL 36 via Core Engine