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Compound Detail

CHEMBL3356433

LX-7101
Phase I
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Phase I
Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356433
Name LX-7101
Phase Phase I
Structure Type MOL
InChI Key PWPNYABQEOGNNC-UHFFFAOYSA-N

Known Names

Lx-7101 LX7101
7
Targets
29
Activities
2
Assay Types
5
PK Parameters
20
Publications
2
Known Names

Molecular Properties

451.5
MW (Da)
2.51
ALogP
7
HBA
3
HBD
129.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C23H29N7O3
MW 451.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

IC50 26 meas. best 8.8
EC50 3 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 2
CHEMBL5932
 IC50 8.8 8.2122 1.6 9
Unchecked
CHEMBL612545
 EC50 8.06 6.85 8.7 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.0 7.288 10.0 5
LIM domain kinase 1
CHEMBL3836
 IC50 7.91 7.4433 12.3 9
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.16 6.41 69.0 2
LIM domain kinase 1/2
CHEMBL3885599
 IC50 7.05 7.05 89.1 1
HeLa
CHEMBL399
 EC50 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.g-1 Rattus norvegicus
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 0.0987 mL.min-1.kg-1 Rattus norvegicus
Cmax 12.0 nM Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 2 IC50 = 1.6 nM 8.8 Inhibition of LIMK2 (unknown origin) by radiometric assay 26233434
LIM domain kinase 2 IC50 = 1.6 nM 8.8 Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins fo... -
LIM domain kinase 2 IC50 = 1.6 nM 8.8 Inhibition of LIMK2 (unknown origin) 36136092
LIM domain kinase 2 IC50 = 4.3 nM 8.37 Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP ... 25589936
LIM domain kinase 2 IC50 = 4.3 nM 8.37 Inhibition of LIMK2 (unknown origin) in presence of ATP at 200 uM 29908439
LIM domain kinase 2 IC50 = 6.761 nM 8.17 Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 2 IC50 = 7.5 nM 8.12 Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP ... 25589936
Unchecked EC50 = 8.7 nM 8.06 Inhibition of LIMK in human HeLa cells assessed as reduction in cofilin Ser3 pho... 26233434
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of ROCK2 (unknown origin) by radiometric assay 26233434
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate pr... -
LIM domain kinase 2 IC50 = 10.72 nM 7.97 Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1 IC50 = 12.3 nM 7.91 Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1 IC50 = 23.0 nM 7.64 Inhibition of LIMK1 (unknown origin) 29908439
LIM domain kinase 1 IC50 = 23.44 nM 7.63 Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 1 IC50 = 24.0 nM 7.62 Inhibition of LIMK1 (unknown origin) by radiometric assay 26233434
LIM domain kinase 1 IC50 = 24.0 nM 7.62 Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins fo... -
LIM domain kinase 1 IC50 = 32.0 nM 7.5 Inhibition of human LIMK1 assessed as incorporation of P33 from ATP into biotiny... 25589936
Rho-associated protein kinase 2 IC50 = 32.0 nM 7.5 Inhibition of human Rock2 assessed as incorporation of P33 from ATP into biotiny... 25589936
LIM domain kinase 1 IC50 = 54.0 nM 7.27 Inhibition of human LIMK1 assessed as incorporation of P33 from ATP into biotiny... 25589936
LIM domain kinase 1 IC50 = 54.0 nM 7.27 Inhibition of human recombinant LIMK1 in presence of ATP cofilin as substrate at... 29908439

Literature References

PubMed DOI Target Context # Activities
36205722 10.1021/acs.jmedchem.2c00751 ADMET 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25589936 10.1021/ml500367g LIM domain kinase 2 3
25589936 10.1021/ml500367g Rho-associated protein kinase 2 3
25589936 10.1021/ml500367g Mus musculus 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
25589936 10.1021/ml500367g LIM domain kinase 1 2
29908439 10.1016/j.ejmech.2018.06.016 LIM domain kinase 1 2
- 10.1039/C5MD00473J cAMP-dependent protein kinase catalytic subunit alpha 2
38669909 10.1016/j.ejmech.2024.116391 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26233434 10.1016/j.bmcl.2015.07.009 Oryctolagus cuniculus 2
26233434 10.1016/j.bmcl.2015.07.009 Unchecked 2
25589936 10.1021/ml500367g Rho-associated protein kinase 1 2
26233434 10.1016/j.bmcl.2015.07.009 RAC-alpha serine/threonine-protein kinase 1
26233434 10.1016/j.bmcl.2015.07.009 cAMP-dependent protein kinase (PKA) 1
38669909 10.1016/j.ejmech.2024.116391 Tubulin 1
26233434 10.1016/j.bmcl.2015.07.009 LIM domain kinase 2 1

Data from ChEMBL 36 via Core Engine