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Compound Detail

CHEMBL2047943

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Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047943
Phase Preclinical
Structure Type MOL
InChI Key OVJBNYKNHXJGSA-UHFFFAOYSA-N
5
Targets
20
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.99
ALogP
7
HBA
3
HBD
91.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O
MW 407.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.58

Activity Summary

IC50 19 meas. best 8.74
EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.74 8.49 1.8 9
HCT-116
CHEMBL394
 IC50 7.64 6.922 23.0 5
DLD-1
CHEMBL614285
 IC50 7.12 6.93 75.4 2
U2OS
CHEMBL615023
 IC50 6.98 6.98 105.6 1
HeLa
CHEMBL399
 IC50 6.55 6.44 282.0 2
HCT-116
CHEMBL394
 EC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 20.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 1.8 nM 8.74 Inhibition of human MPS1 expressed in Escherichia coli 23634759
Dual specificity protein kinase TTK IC50 = 1.8 nM 8.74 Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins... 25043312
Dual specificity protein kinase TTK IC50 = 1.8 nM 8.74 Inhibition of MPS1 (519 to 808 residues) (unknown origin) expressed in Escherich... 31121430
Dual specificity protein kinase TTK IC50 = 1.8 nM 8.74 Inhibition of C-terminal tGFP-tagged full-length human MPS1 expressed in mammali... 38095579
Dual specificity protein kinase TTK IC50 = 1.9 nM 8.72 Inhibition of human recombinant TTK expressed in Escherichia coli Rossetta 2 (DE... 38795520
Dual specificity protein kinase TTK IC50 = 2.6 nM 8.59 TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified... -
Dual specificity protein kinase TTK IC50 = 4.0 nM 8.4 Inhibition of Mps1 22632936
Dual specificity protein kinase TTK IC50 = 5.0 nM 8.3 Inhibition of full-length Mps1 kinase (unknown origin) 24183538
HCT-116 IC50 = 23.0 nM 7.64 Cytotoxicity against human HCT116 cells 24183538
Dual specificity protein kinase TTK IC50 = 36.0 nM 7.44 Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substr... 36370549
HCT-116 IC50 = 63.0 nM 7.2 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 26364596
DLD-1 IC50 = 75.4 nM 7.12 Antiproliferative activity against human DLD-1 cells assessed as reduction in ce... 26364596
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT116 cells 22632936
U2OS IC50 = 105.6 nM 6.98 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 26364596
HCT-116 IC50 = 159.0 nM 6.8 Inhibition of colony formation in human HCT-116 cells assessed as cell survival ... 26364596
DLD-1 IC50 = 183.0 nM 6.74 Inhibition of colony formation in human DLD-1 cells assessed as cell survival in... 26364596
HeLa IC50 = 282.0 nM 6.55 Inhibition of colony formation in human HeLa cells assessed as cell survival inc... 26364596
HCT-116 EC50 = 300.0 nM 6.52 Cell cycle arrest in human HCT116 cells assessed as G2 checkpoint inhibition by ... 22632936
HeLa IC50 = 468.0 nM 6.33 Inhibition of colony formation in human HeLa cells harboring Mps1 I598F mutant a... 26364596
HCT-116 IC50 = 1079.0 nM 5.97 Inhibition of colony formation in human HCT-116 cells harboring Mps1 I531M mutan... 26364596

Literature References

PubMed DOI Target Context # Activities
22632936 10.1016/j.bmcl.2012.04.131 HCT-116 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26364596 10.1038/onc.2015.319 HCT-116 4
26364596 10.1038/onc.2015.319 HeLa 4
36370549 10.1016/j.ejmech.2022.114887 4T1 3
36370549 10.1016/j.ejmech.2022.114887 MCF7 3
26364596 10.1038/onc.2015.319 DLD-1 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22632936 10.1016/j.bmcl.2012.04.131 Liver 1
22632936 10.1016/j.bmcl.2012.04.131 Mus musculus 1
22632936 10.1016/j.bmcl.2012.04.131 No relevant target 1
23634759 10.1021/jm4000215 A549 1
24183538 10.1016/j.bmcl.2013.10.008 HCT-116 1
24183538 10.1016/j.bmcl.2013.10.008 Dual specificity protein kinase TTK 1
25043312 10.1016/j.bmc.2014.06.027 Dual specificity protein kinase TTK 1
22632936 10.1016/j.bmcl.2012.04.131 Serine/threonine-protein kinase PLK1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
22632936 10.1016/j.bmcl.2012.04.131 Aurora kinase B 1
22632936 10.1016/j.bmcl.2012.04.131 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine