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Compound Detail

CHEMBL5094006

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C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094006
Phase Preclinical
Structure Type MOL
InChI Key QMTKZAHTDPRIFJ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

604.8
MW (Da)
5.36
ALogP
8
HBA
3
HBD
107.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40N8O2
MW 604.76
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 7.89
Ki 2 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 9.08 8.465 0.8 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.89 7.675 13.0 6
Ribosomal protein S6 kinase beta-2
CHEMBL3111
 IC50 5.78 5.78 1650.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 5.56 5.56 2750.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.66 10^4/s Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 84.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.83 nM 9.08 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Dual specificity protein kinase TTK IC50 = 13.0 nM 7.89 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Dual specificity protein kinase TTK IC50 = 13.8 nM 7.86 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Dual specificity protein kinase TTK Ki = 14.2 nM 7.85 Covalent inhibition of human full length N-terminal GST-fused MPS1 (1 to 857 res... 35167750
Dual specificity protein kinase TTK IC50 = 20.0 nM 7.7 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Dual specificity protein kinase TTK IC50 = 22.4 nM 7.65 Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in ... 35167750
Dual specificity protein kinase TTK IC50 = 28.1 nM 7.55 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Dual specificity protein kinase TTK IC50 = 40.2 nM 7.4 Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... 35167750
Ribosomal protein S6 kinase beta-2 IC50 = 1650.0 nM 5.78 Inhibition of human recombinant P70S6Kbeta expressed in Sf9 insect cells using [... 35167750
Fibroblast growth factor receptor 4 IC50 = 2750.0 nM 5.56 Inhibition of human recombinant FGFR4 expressed in Sf9 insect cells using poly[G... 35167750

Literature References

PubMed DOI Target Context # Activities
35167750 10.1021/acs.jmedchem.1c01165 Dual specificity protein kinase TTK 12
35167750 10.1021/acs.jmedchem.1c01165 HCT-116 8
35167750 10.1021/acs.jmedchem.1c01165 Hep 3B2 7
35167750 10.1021/acs.jmedchem.1c01165 Unchecked 5
35167750 10.1021/acs.jmedchem.1c01165 SNU-387 5
35167750 10.1021/acs.jmedchem.1c01165 Huh-7 4
35167750 10.1021/acs.jmedchem.1c01165 HCT-15 2
35167750 10.1021/acs.jmedchem.1c01165 No relevant target 1
35167750 10.1021/acs.jmedchem.1c01165 MDA-MB-231 1
35167750 10.1021/acs.jmedchem.1c01165 MDA-MB-468 1
35167750 10.1021/acs.jmedchem.1c01165 ADMET 1
35167750 10.1021/acs.jmedchem.1c01165 Ribosomal protein S6 kinase beta-2 1
35167750 10.1021/acs.jmedchem.1c01165 SW-620 1
35167750 10.1021/acs.jmedchem.1c01165 MAP kinase-activated protein kinase 3 1
35167750 10.1021/acs.jmedchem.1c01165 MAP kinase-activated protein kinase 2 1
35167750 10.1021/acs.jmedchem.1c01165 Fibroblast growth factor receptor 4 1
35167750 10.1021/acs.jmedchem.1c01165 Serine/threonine-protein kinase 17B 1
35167750 10.1021/acs.jmedchem.1c01165 COLO 205 1
35167750 10.1021/acs.jmedchem.1c01165 HT-29 1
35167750 10.1021/acs.jmedchem.1c01165 HCC 2998 1

Data from ChEMBL 36 via Core Engine