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Compound Detail

CHEMBL3544960

AT-13148
Phase I
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Phase I
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3544960
Name AT-13148
Phase Phase I
Structure Type MOL
InChI Key IIRWNGPLJQXWFJ-KRWDZBQOSA-N

Known Names

At-13148 AT13148
16
Targets
23
Activities
2
Assay Types
1
PK Parameters
20
Publications
2
Known Names
1
Indications
2
Mechanisms

Molecular Properties

313.8
MW (Da)
2.92
ALogP
3
HBA
3
HBD
74.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C17H16ClN3O
MW 313.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.01

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Rho-associated protein kinase inhibitor INHIBITOR Rho-associated protein kinase ✓ ✓
MAP kinase-activated protein kinase 2 inhibitor INHIBITOR MAP kinase-activated protein kinase 2 ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 14 meas. best 8.0
Kd 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase N2
CHEMBL3032
 Kd 8.05 8.05 9.0 1
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 8.0 6.98 10.0 2
Ribosomal protein S6 kinase
CHEMBL3832633
 IC50 7.92 7.92 12.0 1
cAMP-dependent protein kinase catalytic subunit beta
CHEMBL2918
 Kd 7.85 7.85 14.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Kd 7.82 7.82 15.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 Kd 7.6 7.6 25.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Kd 7.58 7.58 26.0 1
Rho-associated protein kinase 1
CHEMBL3231
 Kd 7.57 7.57 27.0 1
Serine/threonine-protein kinase LATS1
CHEMBL6167
 Kd 7.57 7.57 27.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.42 7.42 38.0 3
Protein kinase C delta type
CHEMBL2996
 Kd 7.36 7.36 44.0 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.3 7.3 50.0 3
Serine/threonine-protein kinase Sgk3
CHEMBL6186
 IC50 7.3 7.3 50.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 7.07 7.07 85.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 Kd 6.77 6.77 170.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 6.4 6.4 402.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase N2 Kd = 9.0 nM 8.05 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase AKT IC50 = 10.0 nM 8.0 Inhibition of PKB-PIF (unknown origin) using AKTide-2T peptide substrate and [ga... -
Ribosomal protein S6 kinase IC50 = 12.0 nM 7.92 Inhibition of N-terminal His-tagged full-length human recombinant p70S6K express... -
cAMP-dependent protein kinase catalytic subunit beta Kd = 14.0 nM 7.85 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
cAMP-dependent protein kinase catalytic subunit alpha Kd = 15.0 nM 7.82 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase N1 Kd = 25.0 nM 7.6 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Rho-associated protein kinase 2 Kd = 26.0 nM 7.58 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Rho-associated protein kinase 1 Kd = 27.0 nM 7.57 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase LATS1 Kd = 27.0 nM 7.57 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
RAC-alpha serine/threonine-protein kinase IC50 = 38.0 nM 7.42 Inhibition of PKBalpha (unknown origin) 36462440
RAC-alpha serine/threonine-protein kinase IC50 = 38.0 nM 7.42 Inhibition of AKT1 (unknown origin) 26486225
RAC-alpha serine/threonine-protein kinase IC50 = 38.0 nM 7.42 Inhibition of recombinant full length human His-tagged AKT1 expressed in baculov... 28506751
Protein kinase C delta type Kd = 44.0 nM 7.36 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase Sgk3 IC50 = 50.0 nM 7.3 Inhibition of SGK3 (unknown origin) 26486225
RAC-gamma serine/threonine-protein kinase IC50 = 50.0 nM 7.3 Inhibition of PKBgamma (unknown origin) 36462440
RAC-gamma serine/threonine-protein kinase IC50 = 50.0 nM 7.3 Inhibition of AKT3 (unknown origin) 26486225
RAC-gamma serine/threonine-protein kinase IC50 = 50.0 nM 7.3 Inhibition of recombinant human full length His-tagged AKT3 expressed in baculov... 28506751
Ribosomal protein S6 kinase alpha-1 IC50 = 85.0 nM 7.07 Inhibition of RSK1 (unknown origin) 26486225
Beta-adrenergic receptor kinase 1 Kd = 170.0 nM 6.77 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
RAC-beta serine/threonine-protein kinase IC50 = 402.0 nM 6.4 Inhibition of PKBbeta (unknown origin) 36462440

Literature References

PubMed DOI Target Context # Activities
28506751 10.1016/j.bmcl.2017.04.090 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
29191878 10.1126/science.aan4368 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Actin-related protein 3 1
29191878 10.1126/science.aan4368 Adenylate kinase 2, mitochondrial 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Atypical kinase COQ8A, mitochondrial 1
29191878 10.1126/science.aan4368 AarF domain-containing protein kinase 1 1
29191878 10.1126/science.aan4368 Activin receptor type-2B 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
36462440 10.1016/j.ejmech.2022.114971 RAC-beta serine/threonine-protein kinase 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine