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Compound Detail

CHEMBL504574

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COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504574
Phase Preclinical
Structure Type MOL
InChI Key FMJRZOAMRUEUOG-UHFFFAOYSA-N
17
Targets
58
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.34
ALogP
4
HBA
3
HBD
74.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O2S
MW 326.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.49

Activity Summary

IC50 58 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 6.01 5.765 970.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.18 990.0 22
NIH3T3
CHEMBL614822
 IC50 5.97 5.5263 1060.0 8
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.66 5.66 2200.0 1
HEK293
CHEMBL614818
 IC50 5.59 5.4 2550.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.46 5.43 3467.4 3
SW-620
CHEMBL612262
 IC50 5.43 5.235 3740.0 2
KB-V1
CHEMBL4296451
 IC50 5.42 5.41 3780.0 2
NCI/ADR-RES
CHEMBL613829
 IC50 5.42 5.42 3790.0 1
LLC-PK1
CHEMBL614577
 IC50 5.4 4.915 3990.0 2
Unchecked
CHEMBL612545
 IC50 5.33 5.325 4677.4 2
MDA-MB-231
CHEMBL400
 IC50 5.31 5.085 4860.0 2
MES-SA
CHEMBL614343
 IC50 5.22 5.1167 6025.6 3
OVCAR-8
CHEMBL612555
 IC50 5.17 5.17 6690.0 1
A2780
CHEMBL614004
 IC50 5.13 5.13 7413.1 2
KB 3-1
CHEMBL614590
 IC50 5.12 5.115 7585.8 2
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 4.46 4.46 34900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 970.0 nM 6.01 Cytotoxicity against CHO cells selected at 1 ug/mL colchicine after 72 hrs by MT... 21721528
NON-PROTEIN TARGET IC50 = 990.0 nM 6.0 Cytotoxicity against human Ew36 cells selected at 120 ng/mL vincristine after 72... 21721528
NIH3T3 IC50 = 1060.0 nM 5.97 Cytotoxicity against mouse NIH/3T3 cells transfected with wild-type P-gp G185 af... 21721528
NON-PROTEIN TARGET IC50 = 1210.0 nM 5.92 Cytotoxicity against doxorubicin-selected human ZR-75B cells after 72 hrs by MTT... 21721528
NIH3T3 IC50 = 1970.0 nM 5.71 Cytotoxicity against mouse NIH/3T3 cells transfected with PO4 mutant harboring S... 21721528
Human alphaherpesvirus 1 IC50 = 2200.0 nM 5.66 Antiviral activity against HSV1 by plaque reduction assay 21356589
NIH3T3 IC50 = 2230.0 nM 5.65 Cytotoxicity against mouse NIH/3T3 cells transfected with PO4 mutant harboring f... 21721528
NON-PROTEIN TARGET IC50 = 2230.0 nM 5.65 Cytotoxicity against P-gp expressing human KBV1 cells after 72 hrs by MTT assay ... 21721528
NON-PROTEIN TARGET IC50 = 2480.0 nM 5.61 Cytotoxicity against human Ew36 cells after 72 hrs by MTT assay 21721528
HEK293 IC50 = 2550.0 nM 5.59 Cytotoxicity against human HEK293 cells transfected with plasmid expressing MDR1... 21721528
CHO IC50 = 3040.0 nM 5.52 Cytotoxicity against CHO cells after 72 hrs by MTT assay 21721528
NIH3T3 IC50 = 3140.0 nM 5.5 Cytotoxicity against 2.4 ug/mL vincristine selected mouse NIH/3T3 cells transfec... 21721528
NIH3T3 IC50 = 3170.0 nM 5.5 Cytotoxicity against mouse NIH/3T3 cells selected at 1 ug/mL colchicine after 72... 21721528
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human KBV1 cells expressing P-glycoprotein measured after 7... 27391135
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against vinblastine-selected human KBV1 cells after 72 hrs by MTT a... 21721528
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 3311.31 nM 5.48 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
MES-SA/Dx5 IC50 = 3467.37 nM 5.46 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
NIH3T3 IC50 = 3590.0 nM 5.45 Cytotoxicity against mouse NIH/3T3 cells transfected with wild type p-glycoprote... 21721528
MES-SA/Dx5 IC50 = 3590.0 nM 5.45 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177

Literature References

PubMed DOI Target Context # Activities
21721528 10.1021/jm2006047 NON-PROTEIN TARGET 16
21721528 10.1021/jm2006047 NIH3T3 15
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 8
21721528 10.1021/jm2006047 Unchecked 7
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 5
19397322 10.1021/jm800861c NON-PROTEIN TARGET 4
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 3
21721528 10.1021/jm2006047 CHO 3
21721528 10.1021/jm2006047 LLC-PK1 3
21721528 10.1021/jm2006047 HEK293 3
21721528 10.1021/jm2006047 MDA-MB-231 3
21721528 10.1021/jm2006047 SW-620 3
27391135 10.1016/j.ejmech.2016.06.034 NON-PROTEIN TARGET 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
21721528 10.1021/jm2006047 NCI/ADR-RES 2
19397322 10.1021/jm800861c Receptor-type tyrosine-protein kinase FLT3 1
19397322 10.1021/jm800861c Serine/threonine-protein kinase Chk1 1
21356589 10.1016/j.bmcl.2011.02.037 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine