Compound Detail

CHEMBL5278215

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COc1c(Br)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCCO4)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278215
Phase	Preclinical
Structure Type	MOL
InChI Key	KABXIKVMQWNITF-KPZWWZAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.2

MW (Da)

4.46

ALogP

HBA

HBD

57.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.62	8.62	2.4	1
HCT-116 CHEMBL394	IC50	8.48	8.48	3.3	1
MCF7 CHEMBL387	IC50	8.37	8.37	4.3	1
K562 CHEMBL385	IC50	8.17	8.17	6.7	1

Parameter	Value	Units	Species
CL	1368.76	mL.min-1.kg-1	Homo sapiens
T1/2	0.02117	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2.4	nM	8.62	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
HCT-116	IC50	=	3.3	nM	8.48	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	36471625
MCF7	IC50	=	4.3	nM	8.37	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
K562	IC50	=	6.7	nM	8.17	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625

PubMed	DOI	Target Context	# Activities
36471625	10.1021/acs.jmedchem.2c01595	ADMET	2
36471625	10.1021/acs.jmedchem.2c01595	K562	1
36471625	10.1021/acs.jmedchem.2c01595	MCF7	1
36471625	10.1021/acs.jmedchem.2c01595	HT-29	1
36471625	10.1021/acs.jmedchem.2c01595	HCT-116	1

Data from ChEMBL 36 via Core Engine