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Compound Detail

CHEMBL2158591

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CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158591
Phase Preclinical
Structure Type MOL
InChI Key GUGCTFDJMBFTSB-HSZRJFAPSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

806.3
MW (Da)
9.02
ALogP
7
HBA
6
HBD
176.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H37ClN5O7PS2
MW 806.30
Aromatic Rings 6
Heavy Atoms 54
NP-Likeness -0.39

Activity Summary

IC50 5 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.6 9.575 0.0 2
Ramos
CHEMBL614629
 IC50 10.05 9.375 0.1 2
HL-60
CHEMBL383
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.025 nM 10.6 Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ... 22148292
Ramos IC50 = 0.09 nM 10.05 Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs in... 22148292
HL-60 IC50 = 1.9 nM 8.72 Cytotoxicity against human HL60 cells assessed as cell survival after 72 hrs by ... 22148292
Ramos IC50 = 2.0 nM 8.7 Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs by... 22148292
NON-PROTEIN TARGET IC50 = 2.8 nM 8.55 Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ... 22148292

Literature References

PubMed DOI Target Context # Activities
22148292 10.1021/jm201284m No relevant target 31
22148292 10.1021/jm201284m ADMET 14
22148292 10.1021/jm201284m NON-PROTEIN TARGET 2
22148292 10.1021/jm201284m Ramos 2
22148292 10.1021/jm201284m COLO 205 1
22148292 10.1021/jm201284m HL-60 1

Data from ChEMBL 36 via Core Engine