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Compound Detail

CHEMBL4076767

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COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076767
Phase Preclinical
Structure Type MOL
InChI Key YIGQSLKUNKHIBI-UHFFFAOYSA-N
15
Targets
17
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.29
ALogP
7
HBA
3
HBD
87.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O2
MW 422.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 17 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 7.3 7.3 50.0 1
BT-549
CHEMBL614072
 IC50 7.22 7.22 60.0 1
MDA-MB-453
CHEMBL614334
 IC50 6.46 6.46 350.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.46 6.46 350.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.45 6.45 356.0 1
BT-20
CHEMBL613870
 IC50 6.43 6.43 370.0 1
SK-BR-3
CHEMBL613834
 IC50 6.4 6.4 400.0 1
CAL-51
CHEMBL1075411
 IC50 6.26 6.26 550.0 1
CAMA-1
CHEMBL1075416
 IC50 6.22 6.22 600.0 1
MDA-MB-436
CHEMBL4296465
 IC50 6.18 6.18 660.0 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.05 6.05 891.0 1
AU565
CHEMBL1075393
 IC50 6.02 6.02 950.0 1
HCC1937
CHEMBL1075458
 IC50 5.99 5.99 1020.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.78 5.78 1670.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.39 4.39 40600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8463.0 ng.hr.mL-1 Mus musculus
CL 291.67 mL.min-1.kg-1 Mus musculus
T1/2 2.28 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 50.0 nM 7.3 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 28259529
BT-549 IC50 = 60.0 nM 7.22 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 28259529
MDA-MB-468 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 28259529
MDA-MB-453 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... 28259529
Dual specificity protein kinase TTK IC50 = 356.0 nM 6.45 Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using... 28259529
BT-20 IC50 = 370.0 nM 6.43 Antiproliferative activity against human BT20 cells assessed as reduction in cel... 28259529
SK-BR-3 IC50 = 400.0 nM 6.4 Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... 28259529
CAL-51 IC50 = 550.0 nM 6.26 Antiproliferative activity against human CAL51 cells assessed as reduction in ce... 28259529
CAMA-1 IC50 = 600.0 nM 6.22 Antiproliferative activity against human CAMA1 cells assessed as reduction in ce... 28259529
MDA-MB-436 IC50 = 660.0 nM 6.18 Antiproliferative activity against human MDA-MB-436 cells assessed as reduction ... 28259529
Focal adhesion kinase 1 IC50 = 891.0 nM 6.05 Inhibition of human FAK/PTK2 using poly[Glu:Tyr] (4:1) as substrate in presence ... 28259529
AU565 IC50 = 950.0 nM 6.02 Antiproliferative activity against human AU565 cells assessed as reduction in ce... 28259529
HCC1937 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human HCC1937 cells assessed as reduction in ... 28259529
Mitogen-activated protein kinase 8 IC50 = 1670.0 nM 5.78 Inhibition of human JNK1 using ATF2 as substrate in presence of [gamma-32P]ATP 28259529
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 40600.0 nM 4.39 Inhibition of PI3Kbeta (unknown origin) 28259529

Literature References

PubMed DOI Target Context # Activities
28259529 10.1016/j.bmc.2017.02.030 Dual specificity protein kinase TTK 8
28259529 10.1016/j.bmc.2017.02.030 Mus musculus 5
28259529 10.1016/j.bmc.2017.02.030 CAL-51 4
28259529 10.1016/j.bmc.2017.02.030 No relevant target 2
28259529 10.1016/j.bmc.2017.02.030 AU565 1
28259529 10.1016/j.bmc.2017.02.030 Tyrosine-protein kinase SYK 1
28259529 10.1016/j.bmc.2017.02.030 Mitogen-activated protein kinase 8 1
28259529 10.1016/j.bmc.2017.02.030 Focal adhesion kinase 1 1
28259529 10.1016/j.bmc.2017.02.030 BT-474 1
28259529 10.1016/j.bmc.2017.02.030 MCF7 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-453 1
28259529 10.1016/j.bmc.2017.02.030 T47D 1
28259529 10.1016/j.bmc.2017.02.030 SK-BR-3 1
28259529 10.1016/j.bmc.2017.02.030 CAMA-1 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-231 1
28259529 10.1016/j.bmc.2017.02.030 Hs-578T 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-468 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-436 1
28259529 10.1016/j.bmc.2017.02.030 BT-549 1
28259529 10.1016/j.bmc.2017.02.030 BT-20 1

Data from ChEMBL 36 via Core Engine