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Compound Detail

CHEMBL3586304

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N=C(CCl)NCCNc1c2c(c(NCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586304
Phase Preclinical
Structure Type MOL
InChI Key MZUOAZLHOAKSCR-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
4.11
ALogP
7
HBA
6
HBD
130.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24Cl2N6O2S
MW 531.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 5.57
Kd 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.5 6.355 317.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.57 2700.0 1
HEK293
CHEMBL614818
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 317.0 nM 6.5 Binding affinity to 5' FAM/3' TAMRA labeled HRAS2 G-quadruplex DNA (unknown orig... 26057859
Unchecked Kd = 611.0 nM 6.21 Binding affinity to 5' FAM/3' TAMRA labeled HRAS1 G-quadruplex DNA (unknown orig... 26057859
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human T24 cells harboring HRAS mutant assessed as reduction... 26057859
HEK293 IC50 = 6400.0 nM 5.19 Cytotoxicity against HEK293 cells harboring wild type HRAS assessed as reduction... 26057859

Literature References

PubMed DOI Target Context # Activities
26057859 10.1021/acs.jmedchem.5b00409 Unchecked 10
26057859 10.1021/acs.jmedchem.5b00409 ADMET 7
26057859 10.1021/acs.jmedchem.5b00409 T-24 6
26057859 10.1021/acs.jmedchem.5b00409 NON-PROTEIN TARGET 5
26057859 10.1021/acs.jmedchem.5b00409 Molecular identity unknown 5
26057859 10.1021/acs.jmedchem.5b00409 HEK293 1

Data from ChEMBL 36 via Core Engine