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Compound Detail

CHEMBL4086542

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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086542
Phase Preclinical
Structure Type MOL
InChI Key UQJFWZDYEHEQEL-HFAKDVTESA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.8
MW (Da)
7.48
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46N2O2S
MW 510.79
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.31

Activity Summary

IC50 6 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.72 4.72 19000.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.505 29500.0 2
HL-60
CHEMBL383
 IC50 4.4 4.4 40000.0 1
HCT-116
CHEMBL394
 IC50 4.37 4.37 43000.0 1
U2OS
CHEMBL615023
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 19000.0 nM 4.72 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 29500.0 nM 4.53 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 33100.0 nM 4.48 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
HL-60 IC50 = 40000.0 nM 4.4 Growth inhibition of human HL60 cells after 48 hrs by MTT assay 28073673
HCT-116 IC50 = 43000.0 nM 4.37 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 49600.0 nM 4.3 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446

Literature References

PubMed DOI Target Context # Activities
28073673 10.1016/j.bmcl.2016.12.071 HL-60 8
31677446 10.1016/j.ejmech.2019.111806 Unchecked 2
31677446 10.1016/j.ejmech.2019.111806 HCT-116 2
31677446 10.1016/j.ejmech.2019.111806 CCRF-CEM 1
31677446 10.1016/j.ejmech.2019.111806 K562 1
31677446 10.1016/j.ejmech.2019.111806 A549 1
31677446 10.1016/j.ejmech.2019.111806 U2OS 1
31677446 10.1016/j.ejmech.2019.111806 BJ 1
31677446 10.1016/j.ejmech.2019.111806 MRC5 1

Data from ChEMBL 36 via Core Engine