Compound Detail

CHEMBL5174884

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CC(C)N1C[C@H]2C[C@@H]1CN2c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5174884
Phase	Preclinical
Structure Type	MOL
InChI Key	CPKNIHFNOVSFKY-DHIUTWEWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

4.69

ALogP

HBA

HBD

77.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.1	7.1	80.0	2
NCI-H1299 CHEMBL612255	IC50	6.14	6.14	720.0	1
SK-OV-3 CHEMBL614925	IC50	6.12	6.12	760.0	1
A549 CHEMBL392	IC50	6.08	6.08	830.0	1
HEY CHEMBL613869	IC50	6.0	6.0	1010.0	1
NCI-H460 CHEMBL396	IC50	5.83	5.83	1480.0	1
OVCAR-5 CHEMBL614214	IC50	5.82	5.82	1530.0	1
ES-2 CHEMBL5058622	IC50	5.71	5.71	1960.0	1
Caco-2 CHEMBL614058	IC50	5.13	5.13	7390.0	1
SW626 CHEMBL1075593	IC50	5.04	5.04	9170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	IC50	=	80.0	nM	7.1	Inhibition of SYK (unknown origin)	35033884
Tyrosine-protein kinase SYK	IC50	=	80.0	nM	7.1	Inhibition of SYK (unknown origin) by Ambit kinase assay	37300915
NCI-H1299	IC50	=	720.0	nM	6.14	Cytotoxicity against human NCI-H1299 cells assessed as reduction in cell growth ...	37300915
SK-OV-3	IC50	=	760.0	nM	6.12	Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell growth in...	37300915
A549	IC50	=	830.0	nM	6.08	Cytotoxicity against human A549 cells assessed as reduction in cell growth incub...	37300915
HEY	IC50	=	1010.0	nM	6.0	Cytotoxicity against human HEY cells assessed as reduction in cell growth incuba...	37300915
NCI-H460	IC50	=	1480.0	nM	5.83	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell growth i...	37300915
OVCAR-5	IC50	=	1530.0	nM	5.82	Cytotoxicity against human OVCAR-5 cells assessed as reduction in cell growth in...	37300915
ES-2	IC50	=	1960.0	nM	5.71	Cytotoxicity against human ES2 cells assessed as reduction in cell growth incuba...	37300915
Caco-2	IC50	=	7390.0	nM	5.13	Cytotoxicity against human Caco-2 cells assessed as reduction in cell growth inc...	37300915
SW626	IC50	=	9170.0	nM	5.04	Cytotoxicity against human SW626 cells assessed as reduction in cell growth incu...	37300915

PubMed	DOI	Target Context	# Activities
35033884	10.1016/j.bmc.2022.116614	No relevant target	1
35033884	10.1016/j.bmc.2022.116614	Tyrosine-protein kinase SYK	1
37300915	10.1016/j.ejmech.2023.115544	SK-OV-3	1
37300915	10.1016/j.ejmech.2023.115544	HEY	1
37300915	10.1016/j.ejmech.2023.115544	ES-2	1
37300915	10.1016/j.ejmech.2023.115544	OVCAR-5	1
37300915	10.1016/j.ejmech.2023.115544	Caco-2	1
37300915	10.1016/j.ejmech.2023.115544	SW626	1
37300915	10.1016/j.ejmech.2023.115544	A549	1
37300915	10.1016/j.ejmech.2023.115544	NCI-H1299	1
37300915	10.1016/j.ejmech.2023.115544	NCI-H460	1
37300915	10.1016/j.ejmech.2023.115544	Tyrosine-protein kinase SYK	1

Data from ChEMBL 36 via Core Engine