Compound Detail

CHEMBL384575

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CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384575
Phase	Preclinical
Structure Type	MOL
InChI Key	XKFTZKGMDDZMJI-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.6

MW (Da)

2.64

ALogP

HBA

HBD

93.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.89	7.89	13.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.6	7.6	25.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.6	7.6	25.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	7.6	7.465	25.1	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.51	7.51	31.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.51	7.51	31.0	1
Aurora kinase A CHEMBL4722	IC50	6.45	6.45	354.0	2
Aurora kinase B CHEMBL2185	IC50	6.2	6.2	630.0	2
A2780 CHEMBL614004	IC50	4.96	4.96	11000.0	1
HCT-116 CHEMBL394	IC50	4.89	4.89	13000.0	1
A549 CHEMBL392	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	13.0	nM	7.89	Inhibition of Aurora kinase (unknown origin)	35551036
Bcr/Abl fusion protein	IC50	=	25.12	nM	7.6	Inhibition of BCR-ABL kinase (unknown origin)	23473682
Tyrosine-protein kinase ABL1	IC50	=	25.0	nM	7.6	Inhibition of Abl T315I mutant (unknown origin)	35551036
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	25.0	nM	7.6	Inhibition of RET (unknown origin)	35551036
High affinity nerve growth factor receptor	IC50	=	31.0	nM	7.51	Inhibition of TrKA (unknown origin)	35551036
Fibroblast growth factor receptor 1	IC50	=	31.0	nM	7.51	Inhibition of FGFR1 (unknown origin)	35551036
Bcr/Abl fusion protein	IC50	=	47.0	nM	7.33	Inhibition of BCR-ABL (unknown origin)	35551036
Aurora kinase A	IC50	=	354.0	nM	6.45	Inhibition of Aurora A kinase	17125279
Aurora kinase A	IC50	=	354.0	nM	6.45	Inhibition of aurora A kinase	19320489
Aurora kinase B	IC50	=	630.0	nM	6.2	Inhibition of Aurora B kinase	17125279
Aurora kinase B	IC50	=	630.0	nM	6.2	Inhibition of aurora B kinase	19320489
A2780	IC50	=	11000.0	nM	4.96	Cytotoxicity against human A2780 cells after 48 hrs by MTT assay	20621733
HCT-116	IC50	=	13000.0	nM	4.89	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	20621733
A549	IC50	=	43000.0	nM	4.37	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	20621733

PubMed	DOI	Target Context	# Activities
17125279	10.1021/jm060897w	HCT-116	2
20621733	10.1016/j.bmcl.2010.04.083	A2780	1
35551036	10.1016/j.ejmech.2022.114442	HL-60	1
35551036	10.1016/j.ejmech.2022.114442	Fibroblast growth factor receptor 1	1
35551036	10.1016/j.ejmech.2022.114442	High affinity nerve growth factor receptor	1
35551036	10.1016/j.ejmech.2022.114442	Proto-oncogene tyrosine-protein kinase receptor Ret	1
35551036	10.1016/j.ejmech.2022.114442	Unchecked	1
35551036	10.1016/j.ejmech.2022.114442	Bcr/Abl fusion protein	1
35551036	10.1016/j.ejmech.2022.114442	Tyrosine-protein kinase ABL1	1
23473682	10.1016/j.bmcl.2013.01.113	Bcr/Abl fusion protein	1
17125279	10.1021/jm060897w	Aurora kinase A	1
20621733	10.1016/j.bmcl.2010.04.083	A549	1
20621733	10.1016/j.bmcl.2010.04.083	HCT-116	1
19320489	10.1021/jm8012129	HCT-116	1
19320489	10.1021/jm8012129	Aurora kinase B	1
19320489	10.1021/jm8012129	Aurora kinase A	1
17125279	10.1021/jm060897w	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine