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Compound Detail

CHEMBL578429

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CC1(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]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578429
Phase Preclinical
Structure Type MOL
InChI Key KRVCHLIPXSYGHJ-KNVGJEHWSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

510.8
MW (Da)
7.63
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 2.39

Activity Summary

IC50 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.72 5.72 1920.0 1
CCRF-CEM
CHEMBL382
 IC50 5.28 5.28 5200.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.19 5.19 6440.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.71 18900.0 2
U2OS
CHEMBL615023
 IC50 4.54 4.54 28800.0 1
HCT-116
CHEMBL394
 IC50 4.51 4.495 31000.0 2
A549
CHEMBL392
 IC50 4.32 4.32 47700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1920.0 nM 5.72 Inhibition of GST-tagged human PTP 1B 19846303
CCRF-CEM IC50 = 5200.0 nM 5.28 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 6440.0 nM 5.19 Inhibition of GST-tagged human TCPTP 19846303
Unchecked IC50 = 18900.0 nM 4.72 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 19800.0 nM 4.7 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 28800.0 nM 4.54 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 33300.0 nM 4.48 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
A549 IC50 = 47700.0 nM 4.32 Cytotoxicity against human A549 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 12
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
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 1 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 2 1
19846303 10.1016/j.bmcl.2009.10.017 Unchecked 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 6 1
19846303 10.1016/j.bmcl.2009.10.017 Receptor-type tyrosine-protein phosphatase F 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 11 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