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Compound Detail

CHEMBL4591828

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](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 CHEMBL4591828
Phase Preclinical
Structure Type MOL
InChI Key ODIHQYMUHPRVPR-NXEQSAOGSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

510.8
MW (Da)
7.48
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.40
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
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 2.21

Activity Summary

IC50 7 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.62 5.62 2400.0 1
Unchecked
CHEMBL612545
 IC50 4.76 4.675 17400.0 2
HCT-116
CHEMBL394
 IC50 4.44 4.38 36500.0 2
A549
CHEMBL392
 IC50 4.42 4.42 38400.0 1
U2OS
CHEMBL615023
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 2400.0 nM 5.62 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 17400.0 nM 4.76 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 25600.0 nM 4.59 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 36500.0 nM 4.44 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 38400.0 nM 4.42 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 48300.0 nM 4.32 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
U2OS IC50 = 48000.0 nM 4.32 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446

Literature References

PubMed DOI Target Context # Activities
31677446 10.1016/j.ejmech.2019.111806 CCRF-CEM 15
31677446 10.1016/j.ejmech.2019.111806 No relevant target 8
31677446 10.1016/j.ejmech.2019.111806 ADMET 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 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