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Compound Detail

CHEMBL2386889

SCH-900776
🧪 Phase II
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🧪 Phase II
Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386889
Name SCH-900776
Phase Phase II
Structure Type MOL
InChI Key GMIZZEXBPRLVIV-SECBINFHSA-N

Known Names

Mk-8776 SCH 900776 Sch-900776
26
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
5
Indications
1
Mechanisms

Molecular Properties

376.3
MW (Da)
1.94
ALogP
7
HBA
2
HBD
86.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C15H18BrN7
MW 376.26
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.39

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase Chk1 inhibitor INHIBITOR Serine/threonine-protein kinase Chk1 ✓ ✓

Indications

Hodgkin Disease Leukemia, Myelogenous, Chronic, BCR-ABL Positive Leukemia, Myeloid, Acute Lymphoma, Non-Hodgkin Precursor Cell Lymphoblastic Leukemia-Lymphoma

Activity Summary

Kd 27 meas. best 8.3
IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.52 8.52 3.0 1
26S proteasome regulatory subunit 6B
CHEMBL3831205
 Kd 8.3 8.3 5.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Kd 7.96 7.96 11.0 1
Myosin light chain kinase
CHEMBL4627
 Kd 6.72 6.72 189.0 1
Unchecked
CHEMBL612545
 Kd 6.64 6.525 228.0 2
Serine/threonine-protein kinase SIK2
CHEMBL5699
 Kd 6.57 6.57 270.0 1
Casein kinase II subunit alpha'
CHEMBL4070
 Kd 6.55 6.55 279.0 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 6.21 6.21 609.0 1
Mitogen-activated protein kinase kinase kinase 1
CHEMBL3956
 Kd 5.9 5.9 1254.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 Kd 5.9 5.9 1269.0 1
Protein kinase C delta type
CHEMBL2996
 Kd 5.79 5.79 1641.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Kd 5.71 5.71 1932.0 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Kd 5.68 5.68 2085.0 1
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 Kd 5.63 5.63 2359.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 Kd 5.63 5.63 2364.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Kd 5.59 5.59 2549.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 Kd 5.57 5.57 2676.0 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 Kd 5.54 5.54 2900.0 1
Ribosomal protein S6 kinase alpha-4
CHEMBL3125
 Kd 5.47 5.47 3407.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Kd 5.4 5.4 4014.0 1
Serine/threonine-protein kinase 10
CHEMBL3981
 Kd 5.36 5.36 4392.0 1
Serine/threonine-protein kinase LATS1
CHEMBL6167
 Kd 5.34 5.34 4616.0 1
TGF-beta receptor type-2
CHEMBL4267
 Kd 5.33 5.33 4725.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Kd 5.33 5.33 4695.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Kd 5.19 5.19 6411.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Kd 4.71 4.71 19316.0 1
Protein kinase C iota type
CHEMBL2598
 Kd 4.29 4.29 51018.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 3.0 nM 8.52 Competitive inhibition of recombinant His-tagged CHK1 (unknown origin) expressed... 23517069
26S proteasome regulatory subunit 6B Kd = 5.0 nM 8.3 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase Chk1 Kd = 11.0 nM 7.96 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Myosin light chain kinase Kd = 189.0 nM 6.72 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Unchecked Kd = 228.0 nM 6.64 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase SIK2 Kd = 270.0 nM 6.57 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Casein kinase II subunit alpha' Kd = 279.0 nM 6.55 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Unchecked Kd = 391.0 nM 6.41 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 609.0 nM 6.21 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase kinase kinase 1 Kd = 1254.0 nM 5.9 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosomal protein S6 kinase alpha-6 Kd = 1269.0 nM 5.9 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Protein kinase C delta type Kd = 1641.0 nM 5.79 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
MAP/microtubule affinity-regulating kinase 3 Kd = 1932.0 nM 5.71 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
STE20-like serine/threonine-protein kinase Kd = 2085.0 nM 5.68 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity mitogen-activated protein kinase kinase 2 Kd = 2364.0 nM 5.63 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosyldihydronicotinamide dehydrogenase [quinone] Kd = 2359.0 nM 5.63 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 2549.0 nM 5.59 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
BMP-2-inducible protein kinase Kd = 2676.0 nM 5.57 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase PAK 4 Kd = 2900.0 nM 5.54 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosomal protein S6 kinase alpha-4 Kd = 3407.0 nM 5.47 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Adenosine kinase 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 Actin-related protein 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 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
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine