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Compound Detail

CHEMBL3747513

CB-5083
Phase I
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Phase I
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747513
Name CB-5083
Phase Phase I
Structure Type MOL
InChI Key RDALZZCKQFLGJP-UHFFFAOYSA-N

Known Names

Cb 5083 Cb-5083
7
Targets
17
Activities
3
Assay Types
25
PK Parameters
20
Publications
2
Known Names
2
Indications

Molecular Properties

413.5
MW (Da)
3.51
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula C24H23N5O2
MW 413.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.07

Indications

Multiple Myeloma Neoplasms

Activity Summary

IC50 15 meas. best 7.96
EC50 1 meas. best 6.84
Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 7.96 7.0513 11.0 8
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 Ki 7.58 7.58 26.1 1
U-87 MG
CHEMBL614247
 IC50 7.12 7.12 75.2 1
MIA PaCa-2
CHEMBL614725
 EC50 6.84 6.84 146.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.3 6.3 500.0 1
A549
CHEMBL392
 IC50 6.17 5.9433 680.0 3
RPMI-8226
CHEMBL614882
 IC50 6.1 6.1 800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3464.96 ng.hr.mL-1 Mus musculus
AUC 3481.5 ng.hr.mL-1 Mus musculus
AUC 11945.44 ng.hr.mL-1 Mus musculus
AUC 11966.11 ng.hr.mL-1 Mus musculus
AUC 280.1 - Chlorocebus sabaeus
CL 5.9 mL.min-1.kg-1 Mus musculus
CL 0.0484 mL.min-1.kg-1 Homo sapiens
CL 0.0386 mL.min-1.kg-1 Mus musculus
CL 0.1465 mL.min-1.kg-1 Rattus norvegicus
CL 0.0547 mL.min-1.kg-1 Canis lupus familiaris
CL 0.1274 mL.min-1.kg-1 Macaca mulatta
Cmax 7950.0 nM Mus musculus
F 41.0 % Mus musculus
MRT 1.17 hr Mus musculus
MRT 3.05 hr Mus musculus
T1/2 1.7 hr Mus musculus
T1/2 2.867 hr Mus musculus
T1/2 2.83 hr Mus musculus
T1/2 2.56 hr Mus musculus
T1/2 0.43 hr Homo sapiens
T1/2 2.357 hr Mus musculus
T1/2 0.2833 hr Rattus norvegicus
T1/2 0.6083 hr Canis lupus familiaris
T1/2 0.245 hr Macaca mulatta
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transitional endoplasmic reticulum ATPase IC50 = 11.0 nM 7.96 Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence ass... 26565666
Transitional endoplasmic reticulum ATPase IC50 = 11.0 nM 7.96 Inhibition of p97 (unknown origin) incubated for 15 mins in presence of ATP by A... 33873056
Unchecked IC50 = 15.0 nM 7.82 Inhibition of N-terminal His-tagged human RUVBL1/2 ATPase activity by ADP-Glo as... 33873056
Transitional endoplasmic reticulum ATPase Ki = 26.1 nM 7.58 Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-t... 30830772
Transitional endoplasmic reticulum ATPase IC50 = 27.0 nM 7.57 Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay 30606672
Transitional endoplasmic reticulum ATPase IC50 = 44.0 nM 7.36 Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay 33831696
U-87 MG IC50 = 75.19 nM 7.12 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 36634454
Transitional endoplasmic reticulum ATPase IC50 = 81.08 nM 7.09 Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 min... 36634454
MIA PaCa-2 EC50 = 146.0 nM 6.84 Antiproliferative activity against human MIAPaCa2 cells 30830772
Transitional endoplasmic reticulum ATPase IC50 = 490.0 nM 6.31 Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protei... 26565666
DNA-dependent protein kinase catalytic subunit IC50 = 500.0 nM 6.3 Inhibition of DNAPK (unknown origin) 26565666
A549 IC50 = 680.0 nM 6.17 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 26565666
Transitional endoplasmic reticulum ATPase IC50 = 680.0 nM 6.17 Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 pol... 26565666
RPMI-8226 IC50 = 800.0 nM 6.1 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 33831696
Transitional endoplasmic reticulum ATPase IC50 = 1030.0 nM 5.99 Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP po... 26565666
A549 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human A549 cells after 72 hrs by CCK-8 assay 30606672
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 33831696

Literature References

PubMed DOI Target Context # Activities
26565666 10.1021/acs.jmedchem.5b01346 Mus musculus 15
30606672 10.1016/j.bmc.2018.12.036 ADMET 10
30830772 10.1021/acs.jmedchem.9b00144 Transitional endoplasmic reticulum ATPase 7
26565666 10.1021/acs.jmedchem.5b01346 Transitional endoplasmic reticulum ATPase 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26565666 10.1021/acs.jmedchem.5b01346 A549 3
26565666 10.1021/acs.jmedchem.5b01346 NON-PROTEIN TARGET 3
26565666 10.1021/acs.jmedchem.5b01346 ADMET 3
37465292 10.1021/acsmedchemlett.3c00163 Transitional endoplasmic reticulum ATPase 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
32353859 10.1038/s41586-020-2286-9 Vero C1008 2
32353859 10.1038/s41586-020-2286-9 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26565666 10.1021/acs.jmedchem.5b01346 DNA-dependent protein kinase catalytic subunit 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
28139929 10.1021/acs.jnatprod.6b00960 Transitional endoplasmic reticulum ATPase 1
26565666 10.1021/acs.jmedchem.5b01346 Hepatocyte 1

Data from ChEMBL 36 via Core Engine