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Compound Detail

CHEMBL2006674

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CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2006674
Phase Preclinical
Structure Type MOL
InChI Key PIMQWRZWLQKKBJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.28
ALogP
7
HBA
2
HBD
92.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O2
MW 396.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

Ki 8 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 9.5 9.5 0.3 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 9.1 9.1 0.8 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 7.4 7.4 39.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 Ki 6.5 6.5 316.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.3 6.3 501.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5 Ki = 0.3162 nM 9.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL5303304 Fibroblast 10
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Peregrin 1
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine