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Compound Detail

CHEMBL562059

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562059
Phase Preclinical
Structure Type MOL
InChI Key KMCJHDQNROFVKK-IYXVXCLMSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
7.38
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H46N2O2
MW 490.73
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.89

Activity Summary

IC50 9 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.75 5.75 1790.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.08 5.08 8310.0 1
CEM-DNR
CHEMBL614547
 IC50 4.85 4.85 14000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.75 4.75 18000.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 4.6 4.6 25100.0 2
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34000.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50000.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 50000.0 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 = 1790.0 nM 5.75 Inhibition of GST-tagged human PTP 1B 19846303
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 8310.0 nM 5.08 Inhibition of GST-tagged human TCPTP 19846303
CEM-DNR IC50 = 14000.0 nM 4.85 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
CCRF-CEM IC50 = 18000.0 nM 4.75 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
Glycogen phosphorylase, muscle form IC50 = 25118.86 nM 4.6 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Glycogen phosphorylase, muscle form IC50 = 25100.0 nM 4.6 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Unchecked IC50 = 34000.0 nM 4.47 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
HCT-116 IC50 = 50000.0 nM 4.3 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
A549 IC50 = 50000.0 nM 4.3 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
19171409 10.1016/j.ejmech.2008.12.024 NON-PROTEIN TARGET 4
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 11 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 6 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 2 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine