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Compound Detail

CHEMBL2377685

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377685
Phase Preclinical
Structure Type MOL
InChI Key SUFGPCLKXWRBHX-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.50
ALogP
7
HBA
3
HBD
128.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N4O3S2
MW 424.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

IC50 12 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A673
CHEMBL614517
 IC50 5.43 5.43 3700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.37 5.325 4300.0 2
T47D
CHEMBL614361
 IC50 5.35 5.35 4500.0 1
SK-ES1
CHEMBL613970
 IC50 5.32 5.32 4800.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.26 5.26 5500.0 1
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 1
SK-BR-3
CHEMBL613834
 IC50 5.21 5.21 6100.0 1
U-266
CHEMBL2366315
 IC50 5.1 5.1 7900.0 1
HOS-TE85
CHEMBL614038
 IC50 5.01 5.01 9700.0 1
SK-UT-1
CHEMBL2366316
 IC50 5.0 5.0 10000.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A673 IC50 = 3700.0 nM 5.43 Cytotoxicity against human A673 cells after 72 hrs by resazurin/resorufin-based ... 23600925
NON-PROTEIN TARGET IC50 = 4300.0 nM 5.37 Cytotoxicity against human NCI-H929 cells after 72 hrs by resazurin/resorufin-ba... 23600925
T47D IC50 = 4500.0 nM 5.35 Cytotoxicity against human T47D cells after 72 hrs by resazurin/resorufin-based ... 23600925
SK-ES1 IC50 = 4800.0 nM 5.32 Cytotoxicity against human SK-ES-1 cells after 72 hrs by resazurin/resorufin-bas... 23600925
NON-PROTEIN TARGET IC50 = 5300.0 nM 5.28 Cytotoxicity against human MDA-MB-436 cells after 72 hrs by resazurin/resorufin-... 23600925
MDA-MB-468 IC50 = 5500.0 nM 5.26 Cytotoxicity against human MDA-MB-468 cells after 72 hrs by MTT assay 23600925
MCF7 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MCF7 cells after 72 hrs by resazurin/resorufin-based ... 23600925
SK-BR-3 IC50 = 6100.0 nM 5.21 Cytotoxicity against human SK-BR-3 cells after 72 hrs by resazurin/resorufin-bas... 23600925
U-266 IC50 = 7900.0 nM 5.1 Cytotoxicity against human U266 cells after 72 hrs by resazurin/resorufin-based ... 23600925
HOS-TE85 IC50 = 9700.0 nM 5.01 Cytotoxicity against human MNNG-HOS cells after 72 hrs by resazurin/resorufin-ba... 23600925
SK-UT-1 IC50 = 10000.0 nM 5.0 Cytotoxicity against human SK-UT-1 cells after 72 hrs by resazurin/resorufin-bas... 23600925
CDK2/Cyclin A2 IC50 = 82000.0 nM 4.09 Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spect... 23600925

Literature References

PubMed DOI Target Context # Activities
23600925 10.1021/jm301234k NON-PROTEIN TARGET 6
23600925 10.1021/jm301234k BT-549 1
23600925 10.1021/jm301234k SW872 1
23600925 10.1021/jm301234k MCF7 1
23600925 10.1021/jm301234k HOS-TE85 1
23600925 10.1021/jm301234k U-266 1
23600925 10.1021/jm301234k MDA-MB-231 1
23600925 10.1021/jm301234k SK-UT-1 1
23600925 10.1021/jm301234k T47D 1
23600925 10.1021/jm301234k SK-ES1 1
23600925 10.1021/jm301234k SK-BR-3 1
23600925 10.1021/jm301234k A673 1
23600925 10.1021/jm301234k MDA-MB-468 1
23600925 10.1021/jm301234k CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine