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Compound Detail

CHEMBL68043

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C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cnc(C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68043
Phase Preclinical
Structure Type MOL
InChI Key FVMACIWJQIQMEW-XDHOZWIPSA-N
16
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
2.92
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.39
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 C16H23N5S
MW 317.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

IC50 17 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CXF1103
CHEMBL614471
 IC50 10.0 10.0 0.1 1
LXFL 529
CHEMBL614110
 IC50 9.8 9.8 0.2 1
MEXF989
CHEMBL614344
 IC50 9.77 9.77 0.2 1
LXFS538
CHEMBL614112
 IC50 9.55 9.55 0.3 1
MCF7
CHEMBL387
 IC50 9.46 9.46 0.3 1
CXF158
CHEMBL614472
 IC50 9.0 9.0 1.0 1
PAXF546
CHEMBL613521
 IC50 8.52 8.52 3.0 1
OVXF1023 cell line
CHEMBL615008
 IC50 8.4 8.4 4.0 1
MEXF276L
CHEMBL614130
 IC50 8.3 8.3 5.0 1
RXF 423
CHEMBL614887
 IC50 8.22 8.22 6.0 1
HT-29
CHEMBL384
 IC50 8.0 7.73 10.0 2
CCRF-CEM
CHEMBL382
 IC50 7.96 7.96 11.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 7.96 11.0 1
MX1
CHEMBL613704
 IC50 7.75 7.75 18.0 1
OVXF1353 cell line
CHEMBL612271
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CXF1103 IC50 = 0.1 nM 10.0 Inhibition of cell proliferation of human colon CXF1103 tumor xenograft in colon... 11405653
LXFL 529 IC50 = 0.16 nM 9.8 Inhibition of cell proliferation of human lung large cell LXFL529 tumor xenograf... 11405653
MEXF989 IC50 = 0.17 nM 9.77 Inhibition of cell proliferation of human melanoma MEXF989 tumor xenograft in co... 11405653
LXFS538 IC50 = 0.28 nM 9.55 Inhibition of cell proliferation of human lung small cell LXFS538 tumor xenograf... 11405653
MCF7 IC50 = 0.35 nM 9.46 Inhibition of cell proliferation of human breast MCF7X tumor xenograft in colony... 11405653
CXF158 IC50 = 1.0 nM 9.0 Inhibition of cell proliferation of human colon CXF158 tumor xenograft in colony... 11405653
PAXF546 IC50 = 3.0 nM 8.52 Inhibition of cell proliferation of human pancreas PAXF546 tumor xenograft in co... 11405653
OVXF1023 cell line IC50 = 4.0 nM 8.4 Inhibition of cell proliferation of human ovary OVXF1023 tumor xenograft in colo... 11405653
MEXF276L IC50 = 5.0 nM 8.3 Inhibition of cell proliferation of human melanoma MEXF276L tumor xenograft in c... 11405653
RXF 423 IC50 = 6.0 nM 8.22 Inhibition of cell proliferation of human renal RXF423 tumor xenograft in colony... 11405653
HT-29 IC50 = 10.0 nM 8.0 Inhibition of cell proliferation of human colon HT-29X tumor xenograft in colony... 11405653
CCRF-CEM IC50 = 11.0 nM 7.96 Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell li... 11405653
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Inhibition of cell proliferation in Burkitt's lymphoma cells 11405653
MX1 IC50 = 18.0 nM 7.75 Inhibition of cell proliferation of human breast MXI tumor xenograft in colony f... 11405653
HT-29 IC50 = 35.0 nM 7.46 Cytotoxic activity against colon adenocarcinoma (HT-29) cell line 11405653
OVXF1353 cell line IC50 = 100.0 nM 7.0 Inhibition of cell proliferation of human ovary OVXF1353 tumor xenograft in colo... 11405653
Unchecked IC50 = 3320.0 nM 5.48 Inhibition of [14C]-cytidine incorporation into DNA in Burkitt''s lymphoma cells 11405653

Literature References

PubMed DOI Target Context # Activities
11405653 10.1021/jm000979z Unchecked 9
11405653 10.1021/jm000979z HT-29 2
11405653 10.1021/jm000979z NON-PROTEIN TARGET 1
11405653 10.1021/jm000979z CCRF-CEM 1
11405653 10.1021/jm000979z RXF 423 1
11405653 10.1021/jm000979z PAXF736 1
11405653 10.1021/jm000979z PAXF546 1
11405653 10.1021/jm000979z OVXF1353 cell line 1
11405653 10.1021/jm000979z OVXF1023 cell line 1
11405653 10.1021/jm000979z MEXF276L 1
11405653 10.1021/jm000979z MEXF989 1
11405653 10.1021/jm000979z LXFS538 1
11405653 10.1021/jm000979z LXFL 529 1
11405653 10.1021/jm000979z CXF1103 1
11405653 10.1021/jm000979z CXF158 1
11405653 10.1021/jm000979z MCF7 1
11405653 10.1021/jm000979z MX1 1

Data from ChEMBL 36 via Core Engine