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Compound Detail

CHEMBL2377823

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377823
Phase Preclinical
Structure Type MOL
InChI Key CJQHODVHGDYGJK-UHFFFAOYSA-N
13
Targets
18
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.49
ALogP
7
HBA
3
HBD
128.2
PSA (Ų)
0.57
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 C16H13FN4O3S2
MW 392.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

IC50 18 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.3 7.3 50.0 1
A673
CHEMBL614517
 IC50 6.35 6.35 450.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.1 6.1 800.0 1
T47D
CHEMBL614361
 IC50 6.01 6.01 980.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.4967 1000.0 6
SK-ES1
CHEMBL613970
 IC50 5.96 5.96 1100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.92 5.92 1200.0 1
SK-BR-3
CHEMBL613834
 IC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
U-266
CHEMBL2366315
 IC50 5.82 5.82 1500.0 1
SK-UT-1
CHEMBL2366316
 IC50 5.8 5.8 1600.0 1
HOS-TE85
CHEMBL614038
 IC50 5.66 5.66 2200.0 1
SW872
CHEMBL2366302
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 50.0 nM 7.3 Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence... 23600925
A673 IC50 = 450.0 nM 6.35 Cytotoxicity against human A673 cells after 72 hrs by resazurin/resorufin-based ... 23600925
MDA-MB-468 IC50 = 800.0 nM 6.1 Cytotoxicity against human MDA-MB-468 cells after 72 hrs by MTT assay 23600925
T47D IC50 = 980.0 nM 6.01 Cytotoxicity against human T47D cells after 72 hrs by resazurin/resorufin-based ... 23600925
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H929 cells after 72 hrs by resazurin/resorufin-ba... 23600925
SK-ES1 IC50 = 1100.0 nM 5.96 Cytotoxicity against human SK-ES-1 cells after 72 hrs by resazurin/resorufin-bas... 23600925
MDA-MB-231 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by resazurin/resorufin-... 23600925
SK-BR-3 IC50 = 1200.0 nM 5.92 Cytotoxicity against human SK-BR-3 cells after 72 hrs by resazurin/resorufin-bas... 23600925
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human MDA-MB-436 cells after 72 hrs by resazurin/resorufin-... 23600925
MCF7 IC50 = 1300.0 nM 5.89 Cytotoxicity against human MCF7 cells after 72 hrs by resazurin/resorufin-based ... 23600925
U-266 IC50 = 1500.0 nM 5.82 Cytotoxicity against human U266 cells after 72 hrs by resazurin/resorufin-based ... 23600925
SK-UT-1 IC50 = 1600.0 nM 5.8 Cytotoxicity against human SK-UT-1 cells after 72 hrs by resazurin/resorufin-bas... 23600925
HOS-TE85 IC50 = 2200.0 nM 5.66 Cytotoxicity against human MNNG-HOS cells after 72 hrs by resazurin/resorufin-ba... 23600925
SW872 IC50 = 3100.0 nM 5.51 Cytotoxicity against human SW872 cells after 72 hrs by resazurin/resorufin-based... 23600925
NON-PROTEIN TARGET IC50 = 3900.0 nM 5.41 Cytotoxicity against mouse GC-2 cells after 72 hrs by MTT assay 23600925
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Cytotoxicity against mouse TM4 cells after 72 hrs by MTT assay 23600925
NON-PROTEIN TARGET IC50 = 6400.0 nM 5.19 Cytotoxicity against mouse GC-1 cells after 72 hrs by MTT assay 23600925
NON-PROTEIN TARGET IC50 = 6800.0 nM 5.17 Cytotoxicity against human RPMI18226 cells after 72 hrs by resazurin/resorufin-b... 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