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Compound Detail

CHEMBL4860630

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O=C(NCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860630
Phase Preclinical
Structure Type MOL
InChI Key FPWXVWZFQXQWTH-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
8
PK Parameters
18
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
3.90
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN4O2
MW 392.85
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase 2
CHEMBL3832943
 IC50 9.18 9.18 0.7 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.49 7.49 32.7 1
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 5.51 5.51 3070.0 1
PC-3
CHEMBL390
 IC50 5.34 5.34 4530.0 1
HT-29
CHEMBL384
 IC50 5.29 5.29 5180.0 1
T-24
CHEMBL614774
 IC50 5.21 5.21 6100.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7500.0 1
L02
CHEMBL4296457
 IC50 4.01 4.01 96680.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 40460.61 ng.hr.mL-1 Rattus norvegicus
AUC 41450.07 ng.hr.mL-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 17864.32 nM Rattus norvegicus
MRT 6.26 hr Rattus norvegicus
T1/2 6.67 hr Rattus norvegicus
Tmax 2.33 hr Rattus norvegicus
Vd 2.77 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase 2 IC50 = 0.66 nM 9.18 Inhibition of human CK2 incubated for 2 hrs 33834781
Dual specificity protein kinase CLK2 IC50 = 32.69 nM 7.49 Inhibition of human CLK2 incubated for 2 hrs 33834781
Aldehyde dehydrogenase 1A1 IC50 = 100.0 nM 7.0 Inhibition of human ALDH1A1 incubated for 2 hrs 33834781
HCT-116 IC50 = 3070.0 nM 5.51 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33834781
PC-3 IC50 = 4530.0 nM 5.34 Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... 33834781
HT-29 IC50 = 5180.0 nM 5.29 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 33834781
T-24 IC50 = 6100.0 nM 5.21 Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... 33834781
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33834781
L02 IC50 = 96680.0 nM 4.01 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33834781

Literature References

PubMed DOI Target Context # Activities
33834781 10.1021/acs.jmedchem.1c00131 HCT-116 35
33834781 10.1021/acs.jmedchem.1c00131 ADMET 15
33834781 10.1021/acs.jmedchem.1c00131 Unchecked 7
33834781 10.1021/acs.jmedchem.1c00131 Aldehyde dehydrogenase 1A1 6
33834781 10.1021/acs.jmedchem.1c00131 Casein kinase 2 3
33834781 10.1021/acs.jmedchem.1c00131 Dual specificity protein kinase CLK2 2
33834781 10.1021/acs.jmedchem.1c00131 Tyrosine-protein kinase ZAP-70 1
33834781 10.1021/acs.jmedchem.1c00131 Epidermal growth factor receptor 1
33834781 10.1021/acs.jmedchem.1c00131 Serine/threonine-protein kinase PLK1 1
33834781 10.1021/acs.jmedchem.1c00131 Ephrin type-A receptor 1 1
33834781 10.1021/acs.jmedchem.1c00131 PC-3 1
33834781 10.1021/acs.jmedchem.1c00131 Casein kinase II subunit alpha 1
33834781 10.1021/acs.jmedchem.1c00131 MCF7 1
33834781 10.1021/acs.jmedchem.1c00131 HT-29 1
33834781 10.1021/acs.jmedchem.1c00131 T-24 1
33834781 10.1021/acs.jmedchem.1c00131 L02 1
33834781 10.1021/acs.jmedchem.1c00131 Glycogen synthase kinase-3 beta 1
33834781 10.1021/acs.jmedchem.1c00131 No relevant target 1

Data from ChEMBL 36 via Core Engine