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Compound Detail

CHEMBL4865016

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c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865016
Phase Preclinical
Structure Type MOL
InChI Key GXWRXZRJMKEHCS-UHFFFAOYSA-N
11
Targets
15
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
7.39
ALogP
6
HBA
2
HBD
83.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20N6S2
MW 504.64
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -0.36

Activity Summary

IC50 11 meas. best 7.58
Ki 3 meas. best 7.64
Kd 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DCN1-like protein 1
CHEMBL4105838
 Ki 7.64 7.5 22.9 2
DCN1-like protein 1
CHEMBL4105838
 IC50 7.58 7.415 26.4 2
DCN1-like protein 1
CHEMBL4105838
 Kd 7.46 7.46 35.0 1
DCN1-like protein 2
CHEMBL4295866
 Ki 6.5 6.5 313.3 1
PC-3
CHEMBL390
 IC50 5.14 5.14 7260.0 1
PC-9
CHEMBL614102
 IC50 4.79 4.79 16110.0 1
SMMC-7721
CHEMBL613831
 IC50 4.76 4.76 17440.0 1
EC9706
CHEMBL4296412
 IC50 4.71 4.71 19380.0 1
MGC-803
CHEMBL3706566
 IC50 4.57 4.57 27160.0 1
KYSE-70 cell line
CHEMBL614012
 IC50 4.53 4.53 29550.0 1
A549
CHEMBL392
 IC50 4.45 4.45 35590.0 1
NCI-H1975
CHEMBL614348
 IC50 4.39 4.39 40760.0 1
NCI-H2170
CHEMBL1075534
 IC50 4.36 4.36 43460.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.63 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DCN1-like protein 1 Ki = 22.92 nM 7.64 Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed i... 33756127
DCN1-like protein 1 IC50 = 26.36 nM 7.58 Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed i... 33756127
DCN1-like protein 1 Kd = 35.0 nM 7.46 Binding affinity to recombinant human His-tagged DCN1 (58 to 259 residues) expre... 33756127
DCN1-like protein 1 Ki = 43.24 nM 7.36 Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed i... 33756127
DCN1-like protein 1 IC50 = 55.83 nM 7.25 Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed i... 33756127
DCN1-like protein 2 Ki = 313.34 nM 6.5 Inhibition of recombinant human GST-tagged DCN2 (62 to 259 residues) expressed i... 33756127
PC-3 IC50 = 7260.0 nM 5.14 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33756127
PC-9 IC50 = 16110.0 nM 4.79 Cytotoxicity against human PC-9 cells assessed as reduction in cell viability in... 33756127
SMMC-7721 IC50 = 17440.0 nM 4.76 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 33756127
EC9706 IC50 = 19380.0 nM 4.71 Cytotoxicity against human EC9706 cells assessed as reduction in cell viability ... 33756127
MGC-803 IC50 = 27160.0 nM 4.57 Cytotoxicity against human MGC-803 cells assessed as reduction in cell viability... 33756127
KYSE-70 cell line IC50 = 29550.0 nM 4.53 Cytotoxicity against human KYSE-70 cells assessed as reduction in cell viability... 33756127
A549 IC50 = 35590.0 nM 4.45 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 33756127
NCI-H1975 IC50 = 40760.0 nM 4.39 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 33756127
NCI-H2170 IC50 = 43460.0 nM 4.36 Cytotoxicity against human HCI-H2170 cells assessed as reduction in cell viabili... 33756127

Literature References

PubMed DOI Target Context # Activities
33756127 10.1016/j.ejmech.2021.113326 DCN1-like protein 1 14
33756127 10.1016/j.ejmech.2021.113326 NCI-H2170 9
33756127 10.1016/j.ejmech.2021.113326 KYSE-70 cell line 9
33756127 10.1016/j.ejmech.2021.113326 Unchecked 5
33756127 10.1016/j.ejmech.2021.113326 KYSE-140 1
33756127 10.1016/j.ejmech.2021.113326 ADMET 1
33756127 10.1016/j.ejmech.2021.113326 MCF7 1
33756127 10.1016/j.ejmech.2021.113326 MGC-803 1
33756127 10.1016/j.ejmech.2021.113326 PC-3 1
33756127 10.1016/j.ejmech.2021.113326 A549 1
33756127 10.1016/j.ejmech.2021.113326 NCI-H1975 1
33756127 10.1016/j.ejmech.2021.113326 PC-9 1
33756127 10.1016/j.ejmech.2021.113326 TE-1 1
33756127 10.1016/j.ejmech.2021.113326 EC9706 1
33756127 10.1016/j.ejmech.2021.113326 SMMC-7721 1
33756127 10.1016/j.ejmech.2021.113326 NEDD8-activating enzyme E1 regulatory subunit 1
33756127 10.1016/j.ejmech.2021.113326 DCN1-like protein 5 1
33756127 10.1016/j.ejmech.2021.113326 DCN1-like protein 4 1
33756127 10.1016/j.ejmech.2021.113326 DCN1-like protein 3 1
33756127 10.1016/j.ejmech.2021.113326 DCN1-like protein 2 1

Data from ChEMBL 36 via Core Engine