Compound Detail

CHEMBL4303781

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4303781
Phase	Preclinical
Structure Type	MOL
InChI Key	JGQPZPLJOBHHBK-UFXYQILXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

841.4

MW (Da)

5.24

ALogP

HBA

HBD

194.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 8 meas. best 7.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MV4-11 CHEMBL613835	IC50	7.99	7.99	10.3	1
Protein cereblon/DNA damage-binding protein 1/Bromodomain-containing protein 4 CHEMBL4296145	IC50	7.85	7.85	14.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.3	7.195	50.2	2
Protein cereblon/DNA damage-binding protein 1 CHEMBL4630734	IC50	6.87	6.87	134.0	1
Transcription intermediary factor 1-alpha CHEMBL3108638	IC50	5.71	5.71	1960.0	1
SARS-CoV-2 CHEMBL4303835	IC50	5.5	5.5	3176.9	1
E3 ubiquitin-protein ligase TRIM33 CHEMBL2176772	IC50	5.33	5.33	4690.0	1

Parameter	Value	Units	Species
AUC	176.8	-	Chlorocebus sabaeus
T1/2	0.3033	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MV4-11	IC50	=	10.33	nM	7.99	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CC...	35395439
Protein cereblon/DNA damage-binding protein 1/Bromodomain-containing protein 4	IC50	=	14.0	nM	7.85	CRBN-DDB1/BRD4 Dimerization Assay: AlphaScreen technology was used to detect CRB...	-
Bromodomain-containing protein 4	IC50	=	50.21	nM	7.3	Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by sub...	35395439
Bromodomain-containing protein 4	IC50	=	80.53	nM	7.09	Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by sub...	35395439
Protein cereblon/DNA damage-binding protein 1	IC50	=	134.0	nM	6.87	CRBN-DDB1 ligand-displacement AlphaScreen Assay: A thalidomide competition Alpha...	-
Transcription intermediary factor 1-alpha	IC50	=	1960.0	nM	5.71	Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide ...	-
SARS-CoV-2	IC50	=	3176.87	nM	5.5	IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h ...	32353859
E3 ubiquitin-protein ligase TRIM33	IC50	=	4690.0	nM	5.33	Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinyl...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	HEK-293T	304
35395439	10.1016/j.ejmech.2022.114259	Bromodomain-containing protein 4	14
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5058564	Fibroblast	9
-	10.6019/CHEMBL5058564	HEK-293T	8
-	10.6019/CHEMBL5058564	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
35395439	10.1016/j.ejmech.2022.114259	MV4-11	4
32353859	10.1038/s41586-020-2286-9	SARS-CoV-2	3
39140070	10.1021/acsmedchemlett.4c00271	Unchecked	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
37902300	10.1021/acs.jmedchem.3c00851	Zinc finger protein Aiolos	2
37084596	10.1016/j.ejmech.2023.115381	Protein cereblon/Bromodomain-containing protein 4	2

Data from ChEMBL 36 via Core Engine