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Compound Detail

CHEMBL5419269

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CCN1C(=O)N(CC)C2C1NN=c1s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419269
Phase Preclinical
Structure Type MOL
InChI Key MYAQMZRLNNWEQR-GHXNOFRVSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
1.79
ALogP
6
HBA
1
HBD
69.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2N5O2S
MW 426.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.7 8.7 2.0 1
HaCaT
CHEMBL614392
 IC50 8.46 8.46 3.5 1
HT-29
CHEMBL384
 IC50 8.26 8.26 5.5 1
COLO357
CHEMBL614778
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2.0 nM 8.7 Inhibition of cell growth in human K562 cells incubated for 72 hrs by MTT assay 38665841
HaCaT IC50 = 3.5 nM 8.46 Inhibition of cell growth in human HaCaT cells incubated for 72 hrs by MTT assay 38665841
HT-29 IC50 = 5.5 nM 8.26 Inhibition of cell growth in human HT-29 cells incubated for 72 hrs by MTT assay 38665841
COLO357 IC50 = 6.0 nM 8.22 Inhibition of cell growth in human COLO357 cells incubated for 72 hrs by MTT ass... 38665841

Literature References

PubMed DOI Target Context # Activities
38665841 10.1039/d4md00027g K562 8
38665841 10.1039/d4md00027g Panel NCI-60 (60 carcinoma cell lines) 4
38665841 10.1039/d4md00027g HT-29 2
38665841 10.1039/d4md00027g Tubulin 2
38665841 10.1039/d4md00027g COLO357 2
38665841 10.1039/d4md00027g HOP-92 1
38665841 10.1039/d4md00027g Panc02 1
38665841 10.1039/d4md00027g COLO 205 1
38665841 10.1039/d4md00027g NCI-H522 1
38665841 10.1039/d4md00027g Unchecked 1
38665841 10.1039/d4md00027g NCI-H322M 1
38665841 10.1039/d4md00027g NCI-H23 1
38665841 10.1039/d4md00027g NCI-H226 1
38665841 10.1039/d4md00027g CCRF-CEM 1
38665841 10.1039/d4md00027g HOP-62 1
38665841 10.1039/d4md00027g EKVX 1
38665841 10.1039/d4md00027g A549 1
38665841 10.1039/d4md00027g SR 1
38665841 10.1039/d4md00027g RPMI-8226 1
38665841 10.1039/d4md00027g MOLT-4 1

Data from ChEMBL 36 via Core Engine