Compound Detail

CHEMBL4441682

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CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441682
Phase	Preclinical
Structure Type	MOL
InChI Key	FJWOJCWFIRKDRZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

4.78

ALogP

HBA

HBD

59.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcriptional activator Myb CHEMBL5169115	IC50	6.68	6.68	210.0	1
A2780 CHEMBL614004	IC50	6.44	6.44	363.0	1
Unchecked CHEMBL612545	IC50	6.37	6.37	430.0	1
HT-29 CHEMBL384	IC50	5.96	5.96	1102.0	1
518A2 CHEMBL4483222	IC50	5.7	5.7	1980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcriptional activator Myb	IC50	=	210.0	nM	6.68	Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 1...	36385941
A2780	IC50	=	363.0	nM	6.44	Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay	30503940
Unchecked	IC50	=	430.0	nM	6.37	Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa...	30503940
HT-29	IC50	=	1102.0	nM	5.96	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30503940
518A2	IC50	=	1980.0	nM	5.7	Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay	30503940

PubMed	DOI	Target Context	# Activities
30503940	10.1016/j.ejmech.2018.11.055	518A2	2
30503940	10.1016/j.ejmech.2018.11.055	HT-29	1
30503940	10.1016/j.ejmech.2018.11.055	A2780	1
30503940	10.1016/j.ejmech.2018.11.055	Unchecked	1
36385941	10.1021/acsmedchemlett.2c00403	Transcriptional activator Myb	1

Data from ChEMBL 36 via Core Engine