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Compound Detail

CHEMBL609505

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Nc1nnc(O)c2c1c(I)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609505
Phase Preclinical
Structure Type MOL
InChI Key SFEJDVWRGQKIIY-DXNVRMHDSA-N
14
Targets
20
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

408.1
MW (Da)
-1.06
ALogP
9
HBA
5
HBD
146.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13IN4O5
MW 408.15
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.82

Activity Summary

IC50 20 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.7 7.4 20.0 2
Calu-1
CHEMBL613505
 IC50 7.16 7.16 70.0 1
DLD-1
CHEMBL614285
 IC50 7.16 7.16 70.0 1
Homo sapiens
CHEMBL372
 IC50 7.12 7.12 76.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.29 130.0 3
NCI-H460
CHEMBL396
 IC50 6.7 6.7 200.0 1
SW-620
CHEMBL612262
 IC50 6.64 6.64 230.0 1
NCI-H417
CHEMBL613517
 IC50 6.55 6.55 280.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 6.4 6.4 400.0 1
HFF
CHEMBL614071
 IC50 6.4 6.1333 400.0 3
HT-29
CHEMBL384
 IC50 6.3 6.3 500.0 1
KB
CHEMBL398
 IC50 5.92 5.635 1200.0 2
ADMET
CHEMBL612558
 IC50 5.92 5.92 1200.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 20.0 nM 7.7 The in vitro cytotoxicity against L1210 cells was evaluated 9057866
Calu-1 IC50 = 70.0 nM 7.16 Tested for in vitro cell growth inhibition of CALU-1 cells 8254613
DLD-1 IC50 = 70.0 nM 7.16 Tested for in vitro cell growth inhibition of DLD-1 cells 8254613
Homo sapiens IC50 = 76.0 nM 7.12 Tested for in vitro cell growth inhibition of H.Ep. 2 cells 8254613
L1210 IC50 = 80.0 nM 7.1 Tested for in vitro cell growth inhibition of L1210 cells 8254613
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Tested for in vitro cell growth inhibition of NCI-H1437 cells 8254613
NCI-H460 IC50 = 200.0 nM 6.7 Tested for in vitro cell growth inhibition of NCI-H460 cells 8254613
SW-620 IC50 = 230.0 nM 6.64 Tested for in vitro cell growth inhibition of SW-620 cells 8254613
NCI-H417 IC50 = 280.0 nM 6.55 Tested for in vitro cell growth inhibition of NCI-N417 cells 8254613
HFF IC50 = 400.0 nM 6.4 Antiviral activity was determined by the HCMV plaque assay using HFF cells 9057866
Human betaherpesvirus 5 IC50 = 400.0 nM 6.4 Tested for antiviral activity against human cytomegalovirus by plaque assay 8254613
NON-PROTEIN TARGET IC50 = 420.0 nM 6.38 Tested for in vitro cell growth inhibition of NCI-H146 cells 8254613
HT-29 IC50 = 500.0 nM 6.3 Tested for in vitro cell growth inhibition of HT-29 cells 8254613
HFF IC50 = 1000.0 nM 6.0 Tested for cytotoxicity in human foreskin fibroblasts at time of HCMV plaque enu... 8254613
HFF IC50 = 1000.0 nM 6.0 Cytotoxicity in HFF cells was estimated by the visual scoring of cells affected ... 9057866
ADMET IC50 = 1200.0 nM 5.92 Tested for the inhibition of KB cell growth 8254613
KB IC50 = 1200.0 nM 5.92 Cytotoxicity in KB cells. 9057866
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Tested for in vitro cell growth inhibition of UMSCC-10A cells 8254613
Human alphaherpesvirus 1 IC50 = 4500.0 nM 5.35 Tested for antiviral activity against Herpes simplex virus type-1 using plaque a... 8254613
KB IC50 = 4500.0 nM 5.35 Antiviral activity was estimated by HSV-1 ELISA method. 9057866

Literature References

PubMed DOI Target Context # Activities
8254613 10.1021/jm00076a011 NON-PROTEIN TARGET 3
9057866 10.1021/jm960631x HFF 3
8254613 10.1021/jm00076a011 Human betaherpesvirus 5 2
9057866 10.1021/jm960631x KB 2
8254613 10.1021/jm00076a011 Human alphaherpesvirus 1 1
8254613 10.1021/jm00076a011 HFF 1
8254613 10.1021/jm00076a011 ADMET 1
8254613 10.1021/jm00076a011 L1210 1
8254613 10.1021/jm00076a011 Homo sapiens 1
8254613 10.1021/jm00076a011 Calu-1 1
8254613 10.1021/jm00076a011 NCI-H460 1
8254613 10.1021/jm00076a011 NCI-H417 1
8254613 10.1021/jm00076a011 DLD-1 1
8254613 10.1021/jm00076a011 HT-29 1
8254613 10.1021/jm00076a011 SW-620 1
9057866 10.1021/jm960631x L1210 1

Data from ChEMBL 36 via Core Engine