Compound Detail

CHEMBL4754443

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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(CCCCCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754443
Phase	Preclinical
Structure Type	MOL
InChI Key	QBPVFCNYKUENHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

991.2

MW (Da)

6.00

ALogP

HBA

HBD

224.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TMD8 CHEMBL4296503	IC50	8.29	8.29	5.1	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.29	8.29	5.1	1
Unchecked CHEMBL612545	IC50	8.29	8.125	5.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	5.1	nM	8.29	Inhibition of BTK (unknown origin)	32432477
Unchecked	IC50	=	5.1	nM	8.29	Antiproliferative activity against human MCL cells assessed as cell growth inhib...	34411892
TMD8	IC50	=	5.1	nM	8.29	Cytotoxicity against human TMD8 cells incubated for 48 hrs by celltitre glo 2.0 ...	37195170
Unchecked	IC50	=	10.9	nM	7.96	Cytotoxicity against human MINO cells incubated for 48 hrs by celltitre glo 2.0 ...	37195170

PubMed	DOI	Target Context	# Activities
39140070	10.1021/acsmedchemlett.4c00271	Unchecked	2
32432477	10.1021/acs.jmedchem.0c00507	Tyrosine-protein kinase BTK	1
34411892	10.1016/j.ejmech.2021.113749	Unchecked	1
37195170	10.1021/acs.jmedchem.3c00176	TMD8	1
37195170	10.1021/acs.jmedchem.3c00176	Unchecked	1

Data from ChEMBL 36 via Core Engine