Compound Detail

CHEMBL598797

CUDC-101

Phase I

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Phase I

C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL598797
Name	CUDC-101
Phase	Phase I
Structure Type	MOL
InChI Key	PLIVFNIUGLLCEK-UHFFFAOYSA-N

Known Names

Cudc 101 Cudc-101

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

434.5

MW (Da)

4.20

ALogP

HBA

HBD

105.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C24H26N4O4
MW	434.50
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-0.89

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	Epidermal growth factor receptor	✓	✓
Receptor protein-tyrosine kinase erbB-2 inhibitor	INHIBITOR	Receptor tyrosine-protein kinase erbB-2	✓	✓
Histone deacetylase inhibitor	INHIBITOR	Histone deacetylase	✓	✓

Indications

Breast Neoplasms Carcinoma, Non-Small-Cell Lung Head and Neck Neoplasms Liver Neoplasms Neoplasms Neoplasms Stomach Neoplasms

Activity Summary

IC50 73 meas. best 8.62

Kd 9 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.62	8.4957	2.4	7
Unchecked CHEMBL612545	IC50	8.38	8.37	4.2	2
Histone deacetylase CHEMBL2093865	IC50	8.36	7.665	4.4	6
Histone deacetylase 1 CHEMBL325	IC50	8.35	8.35	4.5	1
Histone deacetylase 6 CHEMBL1865	IC50	8.29	7.205	5.1	2
Histone deacetylase 3 CHEMBL1829	IC50	8.04	8.04	9.1	1
Histone deacetylase 5 CHEMBL2563	IC50	7.94	7.94	11.4	1
Histone deacetylase 2 CHEMBL1937	IC50	7.9	7.9	12.6	1
Histone deacetylase 4 CHEMBL3524	IC50	7.88	7.88	13.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.8	7.5314	15.7	7
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	7.58	6.96	26.1	3
SK-BR-3 CHEMBL613834	IC50	7.4	6.72	40.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.3	6.8739	50.0	18
Histone deacetylase 9 CHEMBL4145	IC50	7.17	7.17	67.2	1
Histone deacetylase 8 CHEMBL3192	IC50	7.1	7.1	79.8	1
MDA-MB-231 CHEMBL400	IC50	7.0	7.0	100.0	1
HepG2 CHEMBL395	IC50	6.89	6.89	130.0	1
Nucleoside diphosphate kinase B CHEMBL2160	Kd	6.85	6.85	142.0	1
HCT-116 CHEMBL394	IC50	6.77	6.77	170.0	1
SK-HEP1 CHEMBL614912	IC50	6.66	6.66	220.0	1
BXPC-3 CHEMBL614530	IC50	6.57	6.57	270.0	1
Histone deacetylase 7 CHEMBL2716	IC50	6.43	6.43	373.0	1
NCI-H358 CHEMBL614135	IC50	6.4	6.4	400.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	6.32	6.32	482.0	1
MCF7 CHEMBL387	IC50	6.26	6.26	550.0	2
NCI-H460 CHEMBL396	IC50	6.16	6.16	700.0	1
Epidermal growth factor receptor CHEMBL203	Kd	6.13	6.13	739.0	1
CAPAN-1 CHEMBL614536	IC50	6.1	6.1	800.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.08	6.08	840.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.07	6.07	849.0	1
Mitotic checkpoint serine/threonine-protein kinase BUB1 CHEMBL1772932	Kd	6.02	6.02	961.0	1
Adenylate kinase 2, mitochondrial CHEMBL4938	Kd	5.99	5.99	1036.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	5.96	5.96	1090.0	1
Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956	Kd	5.89	5.89	1278.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.82	5.82	1500.0	1
Ferrochelatase, mitochondrial CHEMBL3879831	Kd	5.54	5.54	2867.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.54	5.54	2890.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.5	5.5	3200.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.46	5.46	3430.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.23	5.23	5910.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.96	4.96	11000.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	4.24	4.24	57453.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of EGFR	20166671
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of recombinant human amino-terminal GST-His6-fused EGFR expressed in ...	27769671
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expre...	-
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of EGFR (unknown origin) by HTscan assay	30418766
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of EGFR (unknown origin)	33077264
Epidermal growth factor receptor	IC50	=	2.4	nM	8.62	Inhibition of EGFR	20143778
Unchecked	IC50	=	4.2	nM	8.38	Inhibition of HDAC in human HeLa cell nuclear extract using COLOR DE LYS as subs...	27769671
Histone deacetylase	IC50	=	4.4	nM	8.36	Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate...	-
Histone deacetylase	IC50	=	4.4	nM	8.36	Inhibition of HDAC in human HeLa cell nuclear extract	20143778
Unchecked	IC50	=	4.4	nM	8.36	Inhibition of HDAC	20166671
Histone deacetylase	IC50	=	4.4	nM	8.36	Inhibition of HDAC (unknown origin) in human HeLa cell nuclear extract using Col...	30418766
Histone deacetylase	IC50	=	4.4	nM	8.36	Inhibition of HDAC (unknown origin)	33077264
Histone deacetylase 1	IC50	=	4.5	nM	8.35	Inhibition of human HDAC1 expressed in Escherichia coli	20143778
Histone deacetylase 6	IC50	=	5.1	nM	8.29	Inhibition of human HDAC6 expressed in Escherichia coli	20143778
Histone deacetylase 3	IC50	=	9.1	nM	8.04	Inhibition of human HDAC3 expressed in Escherichia coli	20143778
Histone deacetylase 5	IC50	=	11.4	nM	7.94	Inhibition of human HDAC5 expressed in Escherichia coli	20143778
Histone deacetylase 2	IC50	=	12.6	nM	7.9	Inhibition of human HDAC2 expressed in Escherichia coli	20143778
Histone deacetylase 4	IC50	=	13.2	nM	7.88	Inhibition of human HDAC4 expressed in Escherichia coli	20143778
Receptor tyrosine-protein kinase erbB-2	IC50	=	15.7	nM	7.8	Inhibition of HER2 (unknown origin)	33077264
Receptor tyrosine-protein kinase erbB-2	IC50	=	15.7	nM	7.8	Inhibition of HER2	20143778

Literature References

PubMed	DOI	Target Context	# Activities
30418766	10.1021/acs.jmedchem.8b00189	ADMET	6
29191878	10.1126/science.aan4368	Unchecked	5
28218840	10.1021/acs.jmedchem.6b01507	Leukotriene A-4 hydrolase	5
20143778	10.1021/jm901453q	NCI-H358	4
33691794	10.1186/s13148-021-01037-1	A549	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
20143778	10.1021/jm901453q	NON-PROTEIN TARGET	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
20143778	10.1021/jm901453q	HepG2	2
30964290	10.1021/acs.jmedchem.8b01936	Polyamine deacetylase HDAC10	2
-	10.6019/CHEMBL5096127	Schistosoma mansoni	2
20143778	10.1021/jm901453q	MCF7	1
20143778	10.1021/jm901453q	HPAC	1
20143778	10.1021/jm901453q	A549	1
20143778	10.1021/jm901453q	SK-BR-3	1
20143778	10.1021/jm901453q	MDA-MB-231	1
20143778	10.1021/jm901453q	CAPAN-1	1
20143778	10.1021/jm901453q	SK-HEP1	1
20143778	10.1021/jm901453q	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine