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Compound Detail

CHEMBL5306285

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C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5306285
Phase Preclinical
Structure Type MOL
InChI Key DMEDHHKXKVEBDF-HNNXBMFYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
3.18
ALogP
9
HBA
2
HBD
130.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N8O2S
MW 486.56
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.81

Activity Summary

Ki 8 meas. best 6.39
IC50 4 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.39 6.385 407.4 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.31 6.3 489.8 2
Unchecked
CHEMBL612545
 Ki 5.81 5.805 1548.8 2
Probable global transcription activator SNF2L2
CHEMBL2362979
 IC50 5.73 5.545 1880.0 2
Transcription activator BRG1
CHEMBL3085620
 IC50 5.62 5.51 2370.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.08 5.08 8271.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 407.38 nM 6.39 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 416.9 nM 6.38 GPCRScan assay: inhibition of Sigma 1 -
5-hydroxytryptamine receptor 2B Ki = 489.78 nM 6.31 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 507.65 nM 6.29 GPCRScan assay: inhibition of 5-HT2B -
Unchecked Ki = 1548.82 nM 5.81 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 1583.39 nM 5.8 GPCRScan assay: inhibition of GABA/PBR -
Probable global transcription activator SNF2L2 IC50 = 1880.0 nM 5.73 Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA... -
Transcription activator BRG1 IC50 = 2370.0 nM 5.62 Luciferase reporter assay: SMARCA4 transcriptional activity in a SMARCA2-mutant ... -
Transcription activator BRG1 IC50 = 3990.0 nM 5.4 Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA... -
Probable global transcription activator SNF2L2 IC50 = 4350.0 nM 5.36 Luciferase reporter assay: SMARCA2 transcriptional activity in a SMARCA4-mutant ... -
Sodium-dependent noradrenaline transporter Ki = 8271.8 nM 5.08 GPCRScan assay: inhibition of NET -
Sodium-dependent noradrenaline transporter Ki = 8317.64 nM 5.08 GPCRScan assay: inhibition of NET -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303766 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL5303766 Sodium-dependent noradrenaline transporter 3
- 10.6019/CHEMBL5303766 Unchecked 3
- 10.6019/CHEMBL5303766 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL5303766 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL5303766 Serine/threonine-protein kinase B-raf 2
- 10.6019/CHEMBL5303766 Cyclin-dependent kinase-like 1 2
- 10.6019/CHEMBL5303766 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
- 10.6019/CHEMBL5303766 Cell division control protein 42 homolog 2
- 10.6019/CHEMBL5303766 Calcium/calmodulin-dependent protein kinase type IV 2
- 10.6019/CHEMBL5303766 Calcium/calmodulin-dependent protein kinase type II subunit delta 2
- 10.6019/CHEMBL5303766 Calcium/calmodulin-dependent protein kinase type II subunit beta 2
- 10.6019/CHEMBL5303766 AP2-associated protein kinase 1 2
- 10.6019/CHEMBL5303766 Bone morphogenetic protein receptor type-2 2
- 10.6019/CHEMBL5303766 Casein kinase II subunit alpha 2
- 10.6019/CHEMBL5303766 Peripheral plasma membrane protein CASK 2
- 10.6019/CHEMBL5303766 Calcium/calmodulin-dependent protein kinase kinase 2 2
- 10.6019/CHEMBL5303766 Cytoplasmic tyrosine-protein kinase BMX 2
- 10.6019/CHEMBL5303766 Tyrosine-protein kinase ABL1 2
- 10.6019/CHEMBL5303766 Transcription activator BRG1 2

Data from ChEMBL 36 via Core Engine