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Compound Detail

CHEMBL4764390

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CN(C)C(=S)NN=Cc1nccc2cc(F)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764390
Phase Preclinical
Structure Type MOL
InChI Key DMHFSJTVHZZSAN-UHFFFAOYSA-N
30
Targets
37
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.14
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13FN4S
MW 276.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.54

Activity Summary

IC50 37 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HuP-T4
CHEMBL1075478
 IC50 9.0 9.0 1.0 1
BXPC-3
CHEMBL614530
 IC50 9.0 9.0 1.0 1
PSN1
CHEMBL614241
 IC50 9.0 9.0 1.0 1
MOLT-4
CHEMBL614177
 IC50 9.0 9.0 1.0 1
PANC-1
CHEMBL614139
 IC50 9.0 9.0 1.0 1
DAN-G
CHEMBL614033
 IC50 9.0 9.0 1.0 1
MV4-11
CHEMBL613835
 IC50 9.0 9.0 1.0 1
CFPAC-1
CHEMBL613506
 IC50 9.0 9.0 1.0 1
YAPC
CHEMBL612815
 IC50 9.0 9.0 1.0 1
CWR22R
CHEMBL612657
 IC50 9.0 9.0 1.0 1
Hs 766
CHEMBL612597
 IC50 9.0 9.0 1.0 1
HPAC
CHEMBL612595
 IC50 9.0 9.0 1.0 1
ASPC1
CHEMBL612588
 IC50 9.0 9.0 1.0 1
Panc203
CHEMBL612584
 IC50 9.0 9.0 1.0 1
TF-1
CHEMBL612552
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 8
LNCaP
CHEMBL612518
 IC50 9.0 9.0 1.0 1
KG-1
CHEMBL612264
 IC50 9.0 9.0 1.0 1
SU.86.86
CHEMBL4630707
 IC50 9.0 9.0 1.0 1
L3.6pl
CHEMBL4630703
 IC50 9.0 9.0 1.0 1
NCI-H146
CHEMBL4523572
 IC50 9.0 9.0 1.0 1
PaTu 8988t
CHEMBL4296488
 IC50 9.0 9.0 1.0 1
LNCaP C4-2
CHEMBL4296460
 IC50 9.0 9.0 1.0 1
Jurkat
CHEMBL397
 IC50 9.0 9.0 1.0 1
NCI-H526
CHEMBL2366102
 IC50 9.0 9.0 1.0 1
NCI-H1963
CHEMBL2366075
 IC50 9.0 9.0 1.0 1
SW1990
CHEMBL1075592
 IC50 9.0 9.0 1.0 1
PANC-03-27
CHEMBL1075557
 IC50 9.0 9.0 1.0 1
HPAF-II
CHEMBL1075467
 IC50 9.0 9.0 1.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.67 7.67 21.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU.86.86 IC50 = 1.0 nM 9.0 Cytotoxicity against human SU-86-86 cells assessed as reduction in cell viabilit... 33479645
BXPC-3 IC50 = 1.0 nM 9.0 Cytotoxicity against human BXPC-3 cells assessed as reduction in cell viability ... 33479645
KG-1 IC50 = 1.0 nM 9.0 Cytotoxicity against human KG-1 cells assessed as reduction in cell viability in... 33479645
HPAC IC50 = 1.0 nM 9.0 Cytotoxicity against human HPAC cells assessed as reduction in cell viability in... 33479645
NCI-H1963 IC50 = 1.0 nM 9.0 Cytotoxicity against human NCI-H1963 cells assessed as reduction in cell viabili... 33479645
CWR22R IC50 = 1.0 nM 9.0 Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability i... 33479645
PSN1 IC50 = 1.0 nM 9.0 Cytotoxicity against human PSN1 cells assessed as reduction in cell viability in... 33479645
NCI-H146 IC50 = 1.0 nM 9.0 Cytotoxicity against human NCI-H146 cells assessed as reduction in cell viabilit... 33479645
NCI-H526 IC50 = 1.0 nM 9.0 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 33479645
CFPAC-1 IC50 = 1.0 nM 9.0 Cytotoxicity against human CFPAC-1 cells assessed as reduction in cell viability... 33479645
TF-1 IC50 = 1.0 nM 9.0 Cytotoxicity against human TF-1 cells assessed as reduction in cell viability in... 33479645
Unchecked IC50 = 1.0 nM 9.0 Cytotoxicity against human KP4662 cells assessed as reduction in cell viability ... 33479645
PaTu 8988t IC50 = 1.0 nM 9.0 Cytotoxicity against human PaTu 899t cells assessed as reduction in cell viabili... 33479645
Jurkat IC50 = 1.0 nM 9.0 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 33479645
MOLT-4 IC50 = 1.0 nM 9.0 Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... 33479645
Unchecked IC50 = 1.0 nM 9.0 Cytotoxicity against mouse p185-R cells assessed as reduction in cell viability ... 33479645
MV4-11 IC50 = 1.0 nM 9.0 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 33479645
Unchecked IC50 = 1.0 nM 9.0 Cytotoxicity against mouse RM1 cells assessed as reduction in cell viability in ... 33479645
DAN-G IC50 = 1.0 nM 9.0 Cytotoxicity against human DAN-G cells assessed as reduction in cell viability i... 33479645
Unchecked IC50 = 1.0 nM 9.0 Cytotoxicity against mouse Myc-CaP cells assessed as reduction in cell viability... 33479645

Literature References

PubMed DOI Target Context # Activities
33479645 10.1039/c9md00594c MIA PaCa-2 37
33479645 10.1039/c9md00594c Unchecked 12
33479645 10.1039/c9md00594c MV4-11 1
33479645 10.1039/c9md00594c NCI-H1963 1
33479645 10.1039/c9md00594c HPAC 1
33479645 10.1039/c9md00594c KG-1 1
33479645 10.1039/c9md00594c BXPC-3 1
33479645 10.1039/c9md00594c LNCaP 1
33479645 10.1039/c9md00594c DAN-G 1
33479645 10.1039/c9md00594c LNCaP C4-2 1
33479645 10.1039/c9md00594c HuP-T4 1
33479645 10.1039/c9md00594c L3.6pl 1
33479645 10.1039/c9md00594c YAPC 1
33479645 10.1039/c9md00594c PANC-1 1
33479645 10.1039/c9md00594c PANC-03-27 1
33479645 10.1039/c9md00594c HPAF-II 1
33479645 10.1039/c9md00594c ASPC1 1
33479645 10.1039/c9md00594c Panc203 1
33479645 10.1039/c9md00594c Hs 766 1
33479645 10.1039/c9md00594c SW1990 1

Data from ChEMBL 36 via Core Engine