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Compound Detail

CHEMBL385064

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CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385064
Phase Preclinical
Structure Type MOL
InChI Key XOBIGRNRXCAMJQ-UHFFFAOYSA-N
19
Targets
37
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
1.67
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.53
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 C14H15N5S
MW 285.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.39

Activity Summary

IC50 37 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Capan-2
CHEMBL1075417
 IC50 9.0 9.0 1.0 1
MIA PaCa-2
CHEMBL614725
 IC50 9.0 9.0 1.0 1
SK-N-MC
CHEMBL614163
 IC50 9.0 8.215 1.0 14
ADMET
CHEMBL612558
 IC50 9.0 9.0 1.0 1
HCT-116
CHEMBL394
 IC50 8.96 8.7175 1.1 4
U-251
CHEMBL615022
 IC50 8.94 8.94 1.1 1
MCF7
CHEMBL387
 IC50 8.94 8.94 1.1 1
Hs 683
CHEMBL612596
 IC50 8.4 8.4 4.0 1
PANC-1
CHEMBL614139
 IC50 8.4 8.4 4.0 1
HL-60
CHEMBL383
 IC50 8.0 8.0 10.0 1
DMS-53
CHEMBL1075434
 IC50 8.0 8.0 10.0 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
SW480
CHEMBL612544
 IC50 7.22 6.96 60.0 2
KB 3-1
CHEMBL614590
 IC50 7.16 7.16 70.0 1
CFPAC-1
CHEMBL613506
 IC50 6.7 6.7 200.0 1
WI-38
CHEMBL614391
 IC50 6.4 6.4 400.0 1
K562/A02
CHEMBL4296448
 IC50 5.52 5.52 3020.0 1
K562
CHEMBL385
 IC50 5.46 5.46 3430.0 1
NHDF
CHEMBL614200
 IC50 4.81 4.765 15380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1.0 nM 9.0 Antiproliferative activity against human SK-MN-C cells by MTT assay 18159922
MIA PaCa-2 IC50 = 1.0 nM 9.0 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs by MTT assay 30904782
Capan-2 IC50 = 1.0 nM 9.0 Cytotoxicity against human Capan2 cells incubated for 24 hrs by MTT assay 30904782
SK-N-MC IC50 = 1.0 nM 9.0 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 17602603
HCT-116 IC50 = 1.1 nM 8.96 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
MCF7 IC50 = 1.14 nM 8.94 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
U-251 IC50 = 1.14 nM 8.94 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 1.23 nM 8.91 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
HCT-116 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HCT116 cells expressing p53 after 72 hr... 22858101
SK-N-MC IC50 = 2.0 nM 8.7 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19216562
SK-N-MC IC50 = 2.0 nM 8.7 Antiproliferative activity against human SK-N-MC cells by MTT assay 17963372
SK-N-MC IC50 = 4.0 nM 8.4 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay 21846118
SK-N-MC IC50 = 4.0 nM 8.4 Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay 22861499
SK-N-MC IC50 = 4.0 nM 8.4 Antiproliferative activity against human SK-N-MC cells measured after 72 hrs at ... 23312948
PANC-1 IC50 = 4.0 nM 8.4 Cytotoxicity against human PANC1 cells incubated for 24 hrs by MTT assay 30904782
Hs 683 IC50 = 3.96 nM 8.4 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
HCT-116 IC50 = 5.0 nM 8.3 Antiproliferative activity against p53-deficient human HCT116 cells after 72 hrs... 22858101
SK-N-MC IC50 = 7.0 nM 8.15 Cytotoxicity against human SK-N-MC cells assessed as growth inhibition after 72 ... 23276209
SK-N-MC IC50 = 10.0 nM 8.0 Antiproliferative activity against human SK-N-MC cells after 96 hrs by MTT assay 17064069
DMS-53 IC50 = 10.0 nM 8.0 Antiproliferative activity at human DMS53 cells after 72 hrs by MTT assay 22861499

Literature References

PubMed DOI Target Context # Activities
22861499 10.1021/jm300768u Mus musculus 16
27524608 10.1021/acs.jmedchem.6b01050 KB-V1 6
22858101 10.1016/j.bmcl.2012.07.030 HCT-116 5
30921758 10.1016/j.ejmech.2019.03.027 Unchecked 5
27524608 10.1021/acs.jmedchem.6b01050 Unchecked 5
28841514 10.1016/j.ejmech.2017.08.021 No relevant target 4
21846118 10.1021/jm200924c SK-N-MC 4
17064069 10.1021/jm0606342 Unchecked 4
28841514 10.1016/j.ejmech.2017.08.021 SK-N-MC 3
27336684 10.1021/acs.jmedchem.6b00342 SW480 3
19601577 10.1021/jm900552r SK-N-MC 3
23276209 10.1021/jm301691s SK-N-MC 3
23276209 10.1021/jm301691s ADMET 3
17963372 10.1021/jm070839q SK-N-MC 3
27524608 10.1021/acs.jmedchem.6b01050 NON-PROTEIN TARGET 3
22861499 10.1021/jm300768u SK-N-MC 3
19216562 10.1021/jm801585u SK-N-MC 2
19216562 10.1021/jm801585u Serotransferrin 2
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 2
23312948 10.1016/j.bmcl.2012.12.044 SK-N-MC 2

Data from ChEMBL 36 via Core Engine