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Compound Detail

CHEMBL375530

DICHLORORIBOBENZIMIDAZOLE
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OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375530
Name DICHLORORIBOBENZIMIDAZOLE
Phase Preclinical
Structure Type MOL
InChI Key XHSQDZXAVJRBMX-DDHJBXDOSA-N
17
Targets
40
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

319.1
MW (Da)
0.95
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12Cl2N2O4
MW 319.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.63

Activity Summary

IC50 33 meas. best 5.71
Ki 5 meas. best 6.47
EC50 1 meas. best 4.47
Kd 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Ki 6.47 6.47 340.0 1
CDK9/cyclin T1
CHEMBL2111389
 Kd 6.21 6.21 614.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.71 5.71 1942.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 5.35 5.35 4500.0 1
Casein kinase 2
CHEMBL3988628
 IC50 4.89 4.89 13000.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 4.89 4.89 13000.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.515 20130.0 2
Casein kinase II
CHEMBL2095191
 Ki 4.64 4.64 23000.0 1
Casein kinase II subunit beta
CHEMBL2358
 Ki 4.64 4.64 23000.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 4.62 4.428 24000.0 5
HFF
CHEMBL614071
 IC50 4.62 4.5514 24000.0 7
OPM-2
CHEMBL2366353
 IC50 4.53 4.53 29520.0 1
LP-1
CHEMBL2366066
 IC50 4.53 4.53 29810.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.52 4.52 30000.0 6
Hepatitis C virus
CHEMBL379
 EC50 4.47 4.47 34100.0 1
KB
CHEMBL398
 IC50 4.44 4.2933 36000.0 3
ADMET
CHEMBL612558
 IC50 4.44 4.44 36000.0 2
U-266
CHEMBL2366315
 IC50 4.39 4.39 41020.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 Ki = 340.0 nM 6.47 Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by d... 23252711
CDK9/cyclin T1 Kd = 614.0 nM 6.21 Displacement of kinase tracer 236 from CDK9/Cyclin T1 (unknown origin) assessed ... 24102143
CDK9/cyclin T1 IC50 = 1942.0 nM 5.71 Inhibition of CDK9/Cyclin T1 (unknown origin) using ULight MBP peptide as substr... 24102143
Casein kinase II subunit alpha Ki = 4500.0 nM 5.35 Inhibitory constant against Zea mays CK2alpha 12816539
Casein kinase II subunit alpha IC50 = 13000.0 nM 4.89 Inhibition of GST-fused human recombinant CK2alpha expressed in Escherichia coli... 19414254
Casein kinase 2 IC50 = 13000.0 nM 4.89 Inhibition of calf thymus CK2 using casein as substrate in presence of [gamma-32... -
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of CK2 assessed as inhibition of [gamma32P]GTP incorporation into sub... 21174434
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of casein kinase-2 22377675
NON-PROTEIN TARGET IC50 = 20130.0 nM 4.7 Cytotoxicity against human NCI-H929 cells after 72 hrs by alamar blue assay 15958589
Casein kinase II Ki = 23000.0 nM 4.64 Inhibition of CK2 (unknown origin) 27017545
Casein kinase II subunit beta Ki = 23000.0 nM 4.64 Binding affinity to CK2beta (unknown origin) using casein as substrate in presen... 36745746
HFF IC50 = 24000.0 nM 4.62 Compound was tested for visual cytotoxicity on human foreskin fibroblasts (HFF) ... 10882375
Human betaherpesvirus 5 IC50 = 24000.0 nM 4.62 Tested for the visual cytotoxicity on HFF cells at the time of human cytomegalov... 8071942
HFF IC50 = 24000.0 nM 4.62 Cytotoxicity against human foreskin fibroblasts (HFF) cells -
HFF IC50 = 24000.0 nM 4.62 Compound was evaluated for the visual cytotoxicity scored on HFF cells at time o... 7562945
HFF IC50 = 24000.0 nM 4.62 Cytotoxicity produced in human foreskin fibroblasts (HFF) cells was estimated by... 8784445
HFF IC50 = 24000.0 nM 4.62 Visual cytotoxicity against stationary human foreskin fibroblasts (HFF) cells at... 10882370
LP-1 IC50 = 29810.0 nM 4.53 Cytotoxicity against human LP-1 cells after 72 hrs by alamar blue assay 15958589
OPM-2 IC50 = 29520.0 nM 4.53 Cytotoxicity against human OPM2 cells after 72 hrs by alamar blue assay 15958589
Human alphaherpesvirus 1 IC50 = 30000.0 nM 4.52 Tested for anti-viral activity against Herpes simplex virus type-1 using ELISA. 8071942

Literature References

PubMed DOI Target Context # Activities
30423977 10.3390/cells7110205 RNA polymerase II 1018
22046134 10.1371/journal.ppat.1002334 CDK9/cyclin T1 41
15958589 10.1158/0008-5472.can-05-0233 NCI-H929 14
24102143 10.1111/bph.12408 Cyclin-dependent kinase 9 5
22225635 10.1016/j.bmcl.2011.12.088 HCT-116 4
24102143 10.1111/bph.12408 Unchecked 3
8071942 10.1021/jm00044a015 Human betaherpesvirus 5 3
10882370 10.1021/jm990290y HFF 3
10882375 10.1021/jm990219s HFF 3
24102143 10.1111/bph.12408 CDK9/cyclin T1 2
17060518 10.1128/aac.01008-06 ADMET 2
15958589 10.1158/0008-5472.can-05-0233 NON-PROTEIN TARGET 2
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
15958589 10.1158/0008-5472.can-05-0233 Unchecked 2
23252711 10.1021/jm301495v CDK9/cyclin T1 2
- 10.1016/S0960-894X(00)80628-9 Human betaherpesvirus 5 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
7562945 10.1021/jm00020a025 Human betaherpesvirus 5 2
8784445 10.1021/jm960157v Human betaherpesvirus 5 2
23252711 10.1021/jm301495v Cyclin-dependent kinase 2/cyclin A 2

Data from ChEMBL 36 via Core Engine